#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/79/2017997.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_2017997
loop_
_publ_author_name
'Fabbiani, Francesca P. A.'
'Arlin, Jean-Baptiste'
'Buth, Gernot'
'Dittrich, Birger'
'Florence, Alastair J.'
'Herbst-Irmer, Regine'
'Sowa, Heidrun'
_publ_section_title
;
 Intermolecular interactions, disorder and twinning in
 ciprofloxacin--2,2-difluoroethanol (2/3) and ciprofloxacin--water
 (3/14.5)
;
_journal_coeditor_code           BI3008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o120
_journal_page_last               o124
_journal_paper_doi               10.1107/S0108270111005488
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '3C17 H18 F N3 O3 , 14.5H2 O'
_chemical_formula_moiety         '3(C17 H18 F N3 O3), 14.5(H2 O)'
_chemical_formula_sum            'C51 H83 F3 N9 O23.5'
_chemical_formula_weight         1255.26
_chemical_name_common
;
ciprofloxacin--water (3/14.5)
;
_chemical_name_systematic
;
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-
carboxylate--water (3/14.5)
;
_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           SHELXL97
_cell_angle_alpha                115.755(7)
_cell_angle_beta                 103.610(7)
_cell_angle_gamma                102.325(5)
_cell_formula_units_Z            2
_cell_length_a                   13.8760(12)
_cell_length_b                   15.8760(13)
_cell_length_c                   16.528(2)
_cell_measurement_reflns_used    6396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.4
_cell_volume                     2972.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP3 for Windows (Burnett & Johnson, 1996)
and Mercury (Macrae et al., 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       17
_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            55842
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         12150
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0595P)²+1.7881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                9655
_reflns_number_total             12150
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi3008.cif
_cod_data_source_block           II
_cod_original_cell_volume        2972.8(5)
_cod_original_formula_sum        'C51 H83 F3 N9 O23.50'
_cod_database_code               2017997
_cod_database_fobs_code          2017997
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
C C1A 0.01030(13) 0.05863(13) 0.75199(12) 0.0162(3) Uani d . 1 . .
H H1A 0.0186 -0.0063 0.7203 0.019 Uiso calc R 1 . .
C C2A -0.00057(14) 0.08955(14) 0.84785(13) 0.0210(4) Uani d . 1 . .
H H2A1 -0.0004 0.0436 0.8718 0.025 Uiso calc R 1 . .
H H2A2 -0.0460 0.1278 0.8642 0.025 Uiso calc R 1 . .
C C3A 0.10167(13) 0.13991(13) 0.84351(13) 0.0187(4) Uani d . 1 . .
H H3A1 0.1175 0.2083 0.8571 0.022 Uiso calc R 1 . .
H H3A2 0.1631 0.1241 0.8647 0.022 Uiso calc R 1 . .
C C4A -0.00372(13) 0.11147(12) 0.63089(12) 0.0149(3) Uani d . 1 . .
C C5A -0.15004(13) 0.07864(13) 0.67699(13) 0.0165(3) Uani d . 1 . .
H H5A -0.1803 0.0561 0.7118 0.020 Uiso calc R 1 . .
C C6A -0.21164(13) 0.10248(13) 0.61823(12) 0.0166(3) Uani d . 1 . .
C C7A -0.32080(13) 0.09554(13) 0.62078(13) 0.0185(4) Uani d . 1 . .
C C8A -0.17049(13) 0.13364(12) 0.55932(12) 0.0154(3) Uani d . 1 . .
C C9A -0.06323(13) 0.13288(12) 0.56604(12) 0.0155(3) Uani d . 1 . .
C C10A -0.01854(13) 0.14943(13) 0.50339(12) 0.0161(3) Uani d . 1 . .
H H10A -0.0565 0.1621 0.4583 0.019 Uiso calc R 1 . .
C C11A 0.08030(13) 0.14676(12) 0.50921(12) 0.0155(3) Uani d . 1 . .
C C12A 0.14544(13) 0.13332(12) 0.57909(12) 0.0146(3) Uani d . 1 . .
C C13A 0.30262(13) 0.11202(13) 0.65625(12) 0.0164(3) Uani d . 1 . .
H H13A 0.2564 0.0512 0.6479 0.020 Uiso calc R 1 . .
H H13B 0.3178 0.1665 0.7206 0.020 Uiso calc R 1 . .
C C14A 0.40542(13) 0.09951(13) 0.64716(13) 0.0174(3) Uani d . 1 . .
H H14A 0.4417 0.0897 0.6984 0.021 Uiso calc R 1 . .
H H14B 0.3896 0.0404 0.5856 0.021 Uiso calc R 1 . .
C C15A 0.42007(13) 0.20740(14) 0.57800(13) 0.0187(4) Uani d . 1 . .
H H15A 0.4035 0.1510 0.5143 0.022 Uiso calc R 1 . .
H H15B 0.4659 0.2669 0.5838 0.022 Uiso calc R 1 . .
C C16A 0.31815(13) 0.22165(13) 0.58904(13) 0.0170(3) Uani d . 1 . .
H H16A 0.3353 0.2810 0.6508 0.020 Uiso calc R 1 . .
H H16B 0.2813 0.2317 0.5382 0.020 Uiso calc R 1 . .
C C17A 0.10022(13) 0.11484(13) 0.63909(12) 0.0157(3) Uani d . 1 . .
H H17A 0.1396 0.1045 0.6856 0.019 Uiso calc R 1 . .
F F1A 0.11574(8) 0.15200(8) 0.44057(7) 0.0193(2) Uani d . 1 . .
N N1A -0.04887(11) 0.08558(11) 0.68779(10) 0.0152(3) Uani d . 1 . .
N N2A 0.24798(11) 0.13337(11) 0.58360(10) 0.0152(3) Uani d . 1 . .
N N3A 0.47622(11) 0.18885(11) 0.65348(11) 0.0168(3) Uani d . 1 . .
H H3A3 0.4957 0.2429 0.7125 0.020 Uiso calc R 1 . .
H H3A4 0.5354 0.1786 0.6452 0.020 Uiso calc R 1 . .
O O1A -0.36156(10) 0.03730(10) 0.64688(10) 0.0256(3) Uani d . 1 . .
O O2A -0.36312(10) 0.14924(11) 0.59960(10) 0.0244(3) Uani d . 1 . .
O O3A -0.22068(9) 0.15653(9) 0.50312(9) 0.0194(3) Uani d . 1 . .
C C1B 0.29467(14) 0.23071(13) 0.30397(12) 0.0182(4) Uani d . 1 . .
H H1C 0.3280 0.2588 0.2707 0.022 Uiso calc R 1 . .
C C2B 0.20504(15) 0.13171(13) 0.24003(13) 0.0223(4) Uani d . 1 . .
H H2C1 0.1845 0.1023 0.1706 0.027 Uiso calc R 1 . .
H H2D2 0.1469 0.1188 0.2613 0.027 Uiso calc R 1 . .
C C3B 0.31166(15) 0.13773(14) 0.29628(14) 0.0247(4) Uani d . 1 . .
H H3C1 0.3175 0.1286 0.3513 0.030 Uiso calc R 1 . .
H H3D2 0.3551 0.1120 0.2606 0.030 Uiso calc R 1 . .
C C4B 0.38410(13) 0.36527(12) 0.47548(12) 0.0149(3) Uani d . 1 . .
C C5B 0.19722(13) 0.31214(13) 0.39923(13) 0.0167(3) Uani d . 1 . .
H H5C 0.1369 0.2728 0.3427 0.020 Uiso calc R 1 . .
C C6B 0.18425(13) 0.37441(13) 0.48112(13) 0.0166(3) Uani d . 1 . .
C C7B 0.07127(14) 0.36530(13) 0.47227(13) 0.0193(4) Uani d . 1 . .
C C8B 0.27616(13) 0.44012(13) 0.57029(12) 0.0159(3) Uani d . 1 . .
C C9B 0.37795(13) 0.43309(13) 0.56186(12) 0.0155(3) Uani d . 1 . .
C C10B 0.47369(14) 0.49694(13) 0.64258(12) 0.0166(3) Uani d . 1 . .
H H10C 0.4728 0.5432 0.7010 0.020 Uiso calc R 1 . .
C C11B 0.56765(13) 0.49026(13) 0.63440(12) 0.0164(3) Uani d . 1 . .
C C12B 0.57591(13) 0.41920(13) 0.55003(12) 0.0152(3) Uani d . 1 . .
C C13B 0.67626(13) 0.35036(13) 0.45292(12) 0.0168(3) Uani d . 1 . .
H H13C 0.6388 0.3652 0.4064 0.020 Uiso calc R 1 . .
H H13D 0.6394 0.2809 0.4320 0.020 Uiso calc R 1 . .
C C14B 0.78931(14) 0.36560(14) 0.45669(13) 0.0187(4) Uani d . 1 . .
H H14C 0.7880 0.3197 0.3937 0.022 Uiso calc R 1 . .
H H14D 0.8239 0.4334 0.4719 0.022 Uiso calc R 1 . .
C C15B 0.84785(14) 0.41153(15) 0.62718(13) 0.0217(4) Uani d . 1 . .
H H15C 0.8844 0.4817 0.6503 0.026 Uiso calc R 1 . .
H H15D 0.8842 0.3954 0.6732 0.026 Uiso calc R 1 . .
C C16B 0.73346(14) 0.39399(14) 0.62038(13) 0.0188(4) Uani d . 1 . .
H H16C 0.6981 0.3248 0.6012 0.023 Uiso calc R 1 . .
H H16D 0.7323 0.4368 0.6833 0.023 Uiso calc R 1 . .
C C17B 0.48173(13) 0.35762(12) 0.46986(12) 0.0151(3) Uani d . 1 . .
H H17C 0.4833 0.3109 0.4120 0.018 Uiso calc R 1 . .
F F1B 0.65970(8) 0.55830(8) 0.71088(7) 0.0204(2) Uani d . 1 . .
N N1B 0.29006(11) 0.30310(11) 0.39370(10) 0.0162(3) Uani d . 1 . .
N N2B 0.67632(11) 0.41602(11) 0.54880(10) 0.0158(3) Uani d . 1 . .
N N3B 0.85125(11) 0.34822(11) 0.53093(11) 0.0188(3) Uani d . 1 . .
H H3B3 0.8242 0.2832 0.5128 0.023 Uiso calc R 1 . .
H H3B4 0.9192 0.3626 0.5351 0.023 Uiso calc R 1 . .
O O1B 0.00013(10) 0.31583(10) 0.38875(10) 0.0269(3) Uani d . 1 . .
O O2B 0.05349(10) 0.40641(10) 0.54905(10) 0.0247(3) Uani d . 1 . .
O O3B 0.27442(10) 0.50037(9) 0.64887(9) 0.0203(3) Uani d . 1 . .
C C1C 0.10738(14) 0.31041(13) 0.07593(13) 0.0183(4) Uani d . 1 . .
H H1E 0.0437 0.2727 0.0164 0.022 Uiso calc R 1 . .
C C2C 0.16026(14) 0.24825(14) 0.10174(13) 0.0214(4) Uani d . 1 . .
H H2E1 0.2371 0.2760 0.1335 0.026 Uiso calc R 1 . .
H H2F2 0.1302 0.1762 0.0579 0.026 Uiso calc R 1 . .
C C3C 0.09685(15) 0.29607(14) 0.15790(14) 0.0221(4) Uani d . 1 . .
H H3E1 0.0287 0.2528 0.1476 0.027 Uiso calc R 1 . .
H H3F2 0.1355 0.3526 0.2233 0.027 Uiso calc R 1 . .
C C4C 0.12151(13) 0.48096(13) 0.11331(12) 0.0166(3) Uani d . 1 . .
C C5C 0.27096(13) 0.43313(13) 0.10391(12) 0.0170(3) Uani d . 1 . .
H H5E 0.2996 0.3830 0.0904 0.020 Uiso calc R 1 . .
C C6C 0.33560(13) 0.52667(13) 0.12925(12) 0.0174(4) Uani d . 1 . .
C C7C 0.45042(14) 0.54273(14) 0.14200(12) 0.0187(4) Uani d . 1 . .
C C8C 0.29293(14) 0.60469(13) 0.14454(12) 0.0178(4) Uani d . 1 . .
C C9C 0.18149(14) 0.57680(13) 0.13538(12) 0.0179(4) Uani d . 1 . .
C C10C 0.13191(14) 0.64792(14) 0.14996(13) 0.0208(4) Uani d . 1 . .
H H10E 0.1689 0.7116 0.1635 0.025 Uiso calc R 1 . .
C C11C 0.02942(15) 0.62282(14) 0.14418(13) 0.0218(4) Uani d . 1 . .
C C12C -0.03129(14) 0.52869(14) 0.12660(12) 0.0193(4) Uani d . 1 . .
C C13C -0.20246(14) 0.40775(15) 0.08716(14) 0.0250(4) Uani d . 1 . .
H H13E -0.1788 0.3868 0.1330 0.030 Uiso calc R 1 . .
H H13F -0.1968 0.3639 0.0269 0.030 Uiso calc R 1 . .
C C14C -0.31720(15) 0.40022(16) 0.07001(14) 0.0299(5) Uani d . 1 . .
H H14E -0.3422 0.4161 0.0204 0.036 Uiso calc R 1 . .
H H14F -0.3612 0.3320 0.0470 0.036 Uiso calc R 1 . .
C C15C -0.25400(16) 0.57458(15) 0.20396(15) 0.0254(4) Uani d . 1 . .
H H15E -0.2581 0.6169 0.2656 0.031 Uiso calc R 1 . .
H H15F -0.2750 0.6002 0.1616 0.031 Uiso calc R 1 . .
C C16C -0.14139(15) 0.57851(14) 0.21914(13) 0.0224(4) Uani d . 1 . .
H H16E -0.0945 0.6468 0.2459 0.027 Uiso calc R 1 . .
H H16F -0.1185 0.5571 0.2647 0.027 Uiso calc R 1 . .
C C17C 0.01608(14) 0.45761(13) 0.10949(12) 0.0180(4) Uani d . 1 . .
H H17E -0.0219 0.3939 0.0953 0.022 Uiso calc R 1 . .
F F1C -0.01800(9) 0.69140(8) 0.15369(9) 0.0294(3) Uani d . 1 . .
N N1C 0.16929(11) 0.40926(11) 0.09739(10) 0.0163(3) Uani d . 1 . .
N N2C -0.13518(12) 0.51201(12) 0.12542(11) 0.0210(3) Uani d . 1 . .
N N3C -0.32810(12) 0.47000(12) 0.16036(11) 0.0234(3) Uani d . 1 . .
H H3C4 -0.3954 0.4685 0.1468 0.028 Uiso calc R 1 . .
H H3C3 -0.3144 0.4495 0.2033 0.028 Uiso calc R 1 . .
O O1C 0.47208(10) 0.46445(10) 0.10160(10) 0.0244(3) Uani d . 1 . .
O O2C 0.51768(10) 0.62985(9) 0.19216(9) 0.0225(3) Uani d . 1 . .
O O3C 0.34399(10) 0.69030(9) 0.16331(10) 0.0236(3) Uani d . 1 . .
O OW1A 0.6940(3) 0.1254(3) 1.0564(2) 0.0384(7) Uani d P 0.50 A 1
O OW1B 0.6126(4) 0.0704(3) 1.0436(3) 0.0669(12) Uani d P 0.50 B 2
O OW2A 0.3200(2) 0.0970(2) 0.04907(19) 0.0393(6) Uani d P 0.60 C 1
O OW2B 0.2159(2) -0.0042(2) -0.0927(2) 0.0223(7) Uani d P 0.40 D 2
O OW3A 0.5083(2) 0.2178(2) 0.2245(2) 0.0319(7) Uani d P 0.50 E 1
O OW3B 0.4730(4) 0.2825(4) 0.1750(3) 0.0823(16) Uani d P 0.50 F 2
O OW4A 0.2248(2) 0.97205(19) 0.74736(18) 0.0330(6) Uani d P 0.60 G 1
O OW4B 0.1614(3) 0.8795(3) 0.7071(2) 0.0295(8) Uani d P 0.40 H 2
O OW5A 0.6790(2) 0.2961(2) 0.1828(2) 0.0257(6) Uani d P 0.50 I 1
O OW5B 0.6683(3) 0.2485(3) 0.2086(2) 0.0454(8) Uani d P 0.50 J 2
O OW6A 0.8952(3) 0.0356(3) 0.0276(2) 0.0237(7) Uani d P 0.50 K 1
O OW6B 0.9370(3) 0.0326(3) 0.0136(3) 0.0265(7) Uani d P 0.50 L 2
O OW7A 0.3738(3) 0.1689(3) 0.9555(3) 0.0413(9) Uani d P 0.60 M 1
O OW7B 0.3657(5) 0.1445(4) 0.9120(3) 0.0257(12) Uani d P 0.40 N 2
O OW8 0.33039(15) 0.85648(12) 0.16362(12) 0.0434(4) Uani d D 1 . .
H H81 0.347(2) 0.8994(17) 0.2238(9) 0.065 Uiso d D 1 . .
H H82 0.335(2) 0.8006(13) 0.157(2) 0.065 Uiso d D 1 . .
O OW9 0.45285(10) 0.88062(10) 0.58803(10) 0.0245(3) Uani d D 1 . .
H H91 0.4050(14) 0.8686(18) 0.5370(12) 0.037 Uiso d D 1 . .
H H92 0.5089(12) 0.9297(13) 0.6042(16) 0.037 Uiso d D 1 . .
O OW10 0.88366(12) 0.39539(11) 0.29624(10) 0.0312(3) Uani d D 1 . .
H H101 0.9215(18) 0.3725(18) 0.3245(17) 0.047 Uiso d D 1 . .
H H102 0.887(2) 0.4539(11) 0.3383(15) 0.047 Uiso d D 1 . .
O OW11 0.37127(11) 0.31620(10) -0.08836(10) 0.0278(3) Uani d D 1 . .
H H111 0.4046(18) 0.3286(18) -0.1224(15) 0.042 Uiso d D 1 . .
H H112 0.4023(18) 0.3647(14) -0.0296(9) 0.042 Uiso d D 1 . .
O OW12 0.62077(15) 0.10562(12) 0.27024(12) 0.0409(4) Uani d D 1 . .
H H121 0.601(2) 0.111(2) 0.3170(16) 0.061 Uiso d D 1 . .
H H122 0.623(2) 0.1469(18) 0.251(2) 0.061 Uiso d D 1 . .
O OW13 0.85309(12) 0.17866(13) -0.01946(13) 0.0421(4) Uani d D 1 . .
H H131 0.8028(17) 0.165(2) -0.0700(14) 0.063 Uiso d D 1 . .
H H132 0.825(2) 0.156(2) 0.0111(19) 0.063 Uiso d D 1 . .
O OW14 0.51312(19) 0.07464(14) 0.89016(13) 0.0582(5) Uani d D 1 . .
H H141 0.548(2) 0.116(2) 0.9534(8) 0.087 Uiso d D 1 . .
H H142 0.548(2) 0.093(3) 0.860(2) 0.087 Uiso d D 1 . .
O OW15 0.93634(19) 0.12971(18) 0.22207(17) 0.0181(5) Uani d PD 0.50 . .
H H151 0.882(2) 0.095(2) 0.224(3) 0.027 Uiso d PD 0.50 . .
H H152 0.961(3) 0.1890(11) 0.265(2) 0.027 Uiso d PD 0.50 . .
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'
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
N1A C1A C2A . . 118.73(15) ?
N1A C1A C3A . . 118.99(15) ?
C2A C1A C3A . . 60.26(11) ?
N1A C1A H1A . . 115.8 ?
C2A C1A H1A . . 115.8 ?
C3A C1A H1A . . 115.8 ?
C1A C2A C3A . . 60.11(11) ?
C1A C2A H2A1 . . 117.8 ?
C3A C2A H2A1 . . 117.8 ?
C1A C2A H2A2 . . 117.8 ?
C3A C2A H2A2 . . 117.8 ?
H2A1 C2A H2A2 . . 114.9 ?
C1A C3A C2A . . 59.63(11) ?
C1A C3A H3A1 . . 117.8 ?
C2A C3A H3A1 . . 117.8 ?
C1A C3A H3A2 . . 117.8 ?
C2A C3A H3A2 . . 117.8 ?
H3A1 C3A H3A2 . . 114.9 ?
N1A C4A C9A . . 119.47(15) ?
N1A C4A C17A . . 119.37(15) ?
C9A C4A C17A . . 121.15(15) ?
N1A C5A C6A . . 124.66(16) ?
N1A C5A H5A . . 117.7 ?
C6A C5A H5A . . 117.7 ?
C5A C6A C8A . . 120.10(15) ?
C5A C6A C7A . . 116.51(15) ?
C8A C6A C7A . . 123.38(15) ?
O2A C7A O1A . . 124.93(16) ?
O2A C7A C6A . . 118.16(15) ?
O1A C7A C6A . . 116.87(16) ?
O3A C8A C6A . . 124.85(15) ?
O3A C8A C9A . . 120.64(15) ?
C6A C8A C9A . . 114.46(15) ?
C4A C9A C10A . . 117.65(15) ?
C4A C9A C8A . . 121.85(15) ?
C10A C9A C8A . . 120.43(15) ?
C11A C10A C9A . . 119.85(16) ?
C11A C10A H10A . . 120.1 ?
C9A C10A H10A . . 120.1 ?
C10A C11A F1A . . 117.96(15) ?
C10A C11A C12A . . 123.61(15) ?
F1A C11A C12A . . 118.34(14) ?
C17A C12A N2A . . 122.20(15) ?
C17A C12A C11A . . 116.19(15) ?
N2A C12A C11A . . 121.52(15) ?
N2A C13A C14A . . 111.29(14) ?
N2A C13A H13A . . 109.4 ?
C14A C13A H13A . . 109.4 ?
N2A C13A H13B . . 109.4 ?
C14A C13A H13B . . 109.4 ?
H13A C13A H13B . . 108.0 ?
N3A C14A C13A . . 111.20(14) ?
N3A C14A H14A . . 109.4 ?
C13A C14A H14A . . 109.4 ?
N3A C14A H14B . . 109.4 ?
C13A C14A H14B . . 109.4 ?
H14A C14A H14B . . 108.0 ?
N3A C15A C16A . . 110.34(14) ?
N3A C15A H15A . . 109.6 ?
C16A C15A H15A . . 109.6 ?
N3A C15A H15B . . 109.6 ?
C16A C15A H15B . . 109.6 ?
H15A C15A H15B . . 108.1 ?
N2A C16A C15A . . 110.85(14) ?
N2A C16A H16A . . 109.5 ?
C15A C16A H16A . . 109.5 ?
N2A C16A H16B . . 109.5 ?
C15A C16A H16B . . 109.5 ?
H16A C16A H16B . . 108.1 ?
C12A C17A C4A . . 121.23(16) ?
C12A C17A H17A . . 119.4 ?
C4A C17A H17A . . 119.4 ?
C5A N1A C4A . . 119.16(14) ?
C5A N1A C1A . . 120.73(14) ?
C4A N1A C1A . . 119.92(14) ?
C12A N2A C13A . . 114.72(13) ?
C12A N2A C16A . . 114.86(13) ?
C13A N2A C16A . . 111.41(13) ?
C15A N3A C14A . . 110.07(13) ?
C15A N3A H3A3 . . 109.6 ?
C14A N3A H3A3 . . 109.6 ?
C15A N3A H3A4 . . 109.6 ?
C14A N3A H3A4 . . 109.6 ?
H3A3 N3A H3A4 . . 108.2 ?
N1B C1B C2B . . 118.88(15) ?
N1B C1B C3B . . 118.66(15) ?
C2B C1B C3B . . 60.49(12) ?
N1B C1B H1C . . 115.8 ?
C2B C1B H1C . . 115.8 ?
C3B C1B H1C . . 115.8 ?
C1B C2B C3B . . 59.90(12) ?
C1B C2B H2C1 . . 117.8 ?
C3B C2B H2C1 . . 117.8 ?
C1B C2B H2D2 . . 117.8 ?
C3B C2B H2D2 . . 117.8 ?
H2C1 C2B H2D2 . . 114.9 ?
C1B C3B C2B . . 59.61(12) ?
C1B C3B H3C1 . . 117.8 ?
C2B C3B H3C1 . . 117.8 ?
C1B C3B H3D2 . . 117.8 ?
C2B C3B H3D2 . . 117.8 ?
H3C1 C3B H3D2 . . 114.9 ?
N1B C4B C9B . . 118.69(15) ?
N1B C4B C17B . . 119.79(15) ?
C9B C4B C17B . . 121.51(15) ?
N1B C5B C6B . . 125.37(16) ?
N1B C5B H5C . . 117.3 ?
C6B C5B H5C . . 117.3 ?
C5B C6B C8B . . 119.56(16) ?
C5B C6B C7B . . 116.10(15) ?
C8B C6B C7B . . 124.27(16) ?
O1B C7B O2B . . 123.89(16) ?
O1B C7B C6B . . 117.96(16) ?
O2B C7B C6B . . 118.14(15) ?
O3B C8B C6B . . 125.38(16) ?
O3B C8B C9B . . 120.20(15) ?
C6B C8B C9B . . 114.40(15) ?
C4B C9B C10B . . 117.85(15) ?
C4B C9B C8B . . 122.46(15) ?
C10B C9B C8B . . 119.69(15) ?
C11B C10B C9B . . 119.48(16) ?
C11B C10B H10C . . 120.3 ?
C9B C10B H10C . . 120.3 ?
C10B C11B F1B . . 118.33(15) ?
C10B C11B C12B . . 123.95(15) ?
F1B C11B C12B . . 117.68(15) ?
C17B C12B N2B . . 123.35(15) ?
C17B C12B C11B . . 116.47(15) ?
N2B C12B C11B . . 120.13(15) ?
N2B C13B C14B . . 110.37(14) ?
N2B C13B H13C . . 109.6 ?
C14B C13B H13C . . 109.6 ?
N2B C13B H13D . . 109.6 ?
C14B C13B H13D . . 109.6 ?
H13C C13B H13D . . 108.1 ?
N3B C14B C13B . . 111.25(14) ?
N3B C14B H14C . . 109.4 ?
C13B C14B H14C . . 109.4 ?
N3B C14B H14D . . 109.4 ?
C13B C14B H14D . . 109.4 ?
H14C C14B H14D . . 108.0 ?
N3B C15B C16B . . 110.43(14) ?
N3B C15B H15C . . 109.6 ?
C16B C15B H15C . . 109.6 ?
N3B C15B H15D . . 109.6 ?
C16B C15B H15D . . 109.6 ?
H15C C15B H15D . . 108.1 ?
N2B C16B C15B . . 110.21(14) ?
N2B C16B H16C . . 109.6 ?
C15B C16B H16C . . 109.6 ?
N2B C16B H16D . . 109.6 ?
C15B C16B H16D . . 109.6 ?
H16C C16B H16D . . 108.1 ?
C12B C17B C4B . . 120.60(16) ?
C12B C17B H17C . . 119.7 ?
C4B C17B H17C . . 119.7 ?
C5B N1B C4B . . 119.40(14) ?
C5B N1B C1B . . 121.16(14) ?
C4B N1B C1B . . 119.44(14) ?
C12B N2B C13B . . 114.80(13) ?
C12B N2B C16B . . 114.05(13) ?
C13B N2B C16B . . 110.00(14) ?
C15B N3B C14B . . 110.99(14) ?
C15B N3B H3B3 . . 109.4 ?
C14B N3B H3B3 . . 109.4 ?
C15B N3B H3B4 . . 109.4 ?
C14B N3B H3B4 . . 109.4 ?
H3B3 N3B H3B4 . . 108.0 ?
N1C C1C C2C . . 120.98(15) ?
N1C C1C C3C . . 119.02(15) ?
C2C C1C C3C . . 60.45(12) ?
N1C C1C H1E . . 115.2 ?
C2C C1C H1E . . 115.2 ?
C3C C1C H1E . . 115.2 ?
C1C C2C C3C . . 60.15(12) ?
C1C C2C H2E1 . . 117.8 ?
C3C C2C H2E1 . . 117.8 ?
C1C C2C H2F2 . . 117.8 ?
C3C C2C H2F2 . . 117.8 ?
H2E1 C2C H2F2 . . 114.9 ?
C1C C3C C2C . . 59.40(12) ?
C1C C3C H3E1 . . 117.8 ?
C2C C3C H3E1 . . 117.8 ?
C1C C3C H3F2 . . 117.8 ?
C2C C3C H3F2 . . 117.8 ?
H3E1 C3C H3F2 . . 115.0 ?
N1C C4C C9C . . 118.64(15) ?
N1C C4C C17C . . 120.17(16) ?
C9C C4C C17C . . 121.17(16) ?
N1C C5C C6C . . 124.62(16) ?
N1C C5C H5E . . 117.7 ?
C6C C5C H5E . . 117.7 ?
C5C C6C C8C . . 119.74(16) ?
C5C C6C C7C . . 117.49(16) ?
C8C C6C C7C . . 122.76(15) ?
O2C C7C O1C . . 124.40(16) ?
O2C C7C C6C . . 119.19(16) ?
O1C C7C C6C . . 116.39(15) ?
O3C C8C C6C . . 124.30(16) ?
O3C C8C C9C . . 120.89(16) ?
C6C C8C C9C . . 114.81(15) ?
C4C C9C C10C . . 118.05(16) ?
C4C C9C C8C . . 122.34(16) ?
C10C C9C C8C . . 119.61(16) ?
C11C C10C C9C . . 119.53(17) ?
C11C C10C H10E . . 120.2 ?
C9C C10C H10E . . 120.2 ?
F1C C11C C10C . . 118.11(17) ?
F1C C11C C12C . . 118.16(16) ?
C10C C11C C12C . . 123.71(17) ?
C17C C12C N2C . . 124.13(17) ?
C17C C12C C11C . . 116.91(16) ?
N2C C12C C11C . . 118.95(16) ?
N2C C13C C14C . . 109.37(16) ?
N2C C13C H13E . . 109.8 ?
C14C C13C H13E . . 109.8 ?
N2C C13C H13F . . 109.8 ?
C14C C13C H13F . . 109.8 ?
H13E C13C H13F . . 108.2 ?
N3C C14C C13C . . 111.28(15) ?
N3C C14C H14E . . 109.4 ?
C13C C14C H14E . . 109.4 ?
N3C C14C H14F . . 109.4 ?
C13C C14C H14F . . 109.4 ?
H14E C14C H14F . . 108.0 ?
N3C C15C C16C . . 110.83(15) ?
N3C C15C H15E . . 109.5 ?
C16C C15C H15E . . 109.5 ?
N3C C15C H15F . . 109.5 ?
C16C C15C H15F . . 109.5 ?
H15E C15C H15F . . 108.1 ?
N2C C16C C15C . . 109.68(15) ?
N2C C16C H16E . . 109.7 ?
C15C C16C H16E . . 109.7 ?
N2C C16C H16F . . 109.7 ?
C15C C16C H16F . . 109.7 ?
H16E C16C H16F . . 108.2 ?
C12C C17C C4C . . 120.53(16) ?
C12C C17C H17E . . 119.7 ?
C4C C17C H17E . . 119.7 ?
C5C N1C C4C . . 119.74(15) ?
C5C N1C C1C . . 121.74(15) ?
C4C N1C C1C . . 118.50(14) ?
C12C N2C C13C . . 116.74(15) ?
C12C N2C C16C . . 114.00(14) ?
C13C N2C C16C . . 109.68(15) ?
C15C N3C C14C . . 111.43(15) ?
C15C N3C H3C4 . . 109.3 ?
C14C N3C H3C4 . . 109.3 ?
C15C N3C H3C3 . . 109.3 ?
C14C N3C H3C3 . . 109.3 ?
H3C3 N3C H3C3 . . 108.0 ?
H81 OW8 H82 . . 110(2) ?
H91 OW9 H92 . . 109(2) ?
H101 OW10 H102 . . 110(2) ?
H111 OW11 H112 . . 108(2) ?
H121 OW12 H122 . . 124(3) ?
H131 OW13 H132 . . 107(2) ?
H141 OW14 H142 . . 109(3) ?
H151 OW15 H152 . . 114(3) ?
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
C1A N1A . 1.455(2) ?
C1A C2A . 1.497(2) ?
C1A C3A . 1.505(2) ?
C1A H1A . 0.980 ?
C2A C3A . 1.507(2) ?
C2A H2A1 . 0.970 ?
C2A H2A2 . 0.970 ?
C3A H3A1 . 0.970 ?
C3A H3A2 . 0.970 ?
C4A N1A . 1.396(2) ?
C4A C9A . 1.402(2) ?
C4A C17A . 1.404(2) ?
C5A N1A . 1.347(2) ?
C5A C6A . 1.372(2) ?
C5A H5A . 0.930 ?
C6A C8A . 1.442(2) ?
C6A C7A . 1.507(2) ?
C7A O2A . 1.253(2) ?
C7A O1A . 1.265(2) ?
C8A O3A . 1.256(2) ?
C8A C9A . 1.469(2) ?
C9A C10A . 1.412(2) ?
C10A C11A . 1.363(2) ?
C10A H10A . 0.930 ?
C11A F1A . 1.3649(19) ?
C11A C12A . 1.415(2) ?
C12A C17A . 1.389(2) ?
C12A N2A . 1.407(2) ?
C13A N2A . 1.472(2) ?
C13A C14A . 1.514(2) ?
C13A H13A . 0.970 ?
C13A H13B . 0.970 ?
C14A N3A . 1.489(2) ?
C14A H14A . 0.970 ?
C14A H14B . 0.970 ?
C15A N3A . 1.487(2) ?
C15A C16A . 1.519(2) ?
C15A H15A . 0.970 ?
C15A H15B . 0.970 ?
C16A N2A . 1.479(2) ?
C16A H16A . 0.970 ?
C16A H16B . 0.970 ?
C17A H17A . 0.930 ?
N3A H3A3 . 0.900 ?
N3A H3A4 . 0.900 ?
C1B N1B . 1.456(2) ?
C1B C2B . 1.496(2) ?
C1B C3B . 1.500(3) ?
C1B H1C . 0.980 ?
C2B C3B . 1.509(3) ?
C2B H2C1 . 0.970 ?
C2B H2D2 . 0.970 ?
C3B H3C1 . 0.970 ?
C3B H3D2 . 0.970 ?
C4B N1B . 1.402(2) ?
C4B C9B . 1.402(2) ?
C4B C17B . 1.407(2) ?
C5B N1B . 1.346(2) ?
C5B C6B . 1.367(3) ?
C5B H5C . 0.930 ?
C6B C8B . 1.449(2) ?
C6B C7B . 1.509(2) ?
C7B O1B . 1.258(2) ?
C7B O2B . 1.262(2) ?
C8B O3B . 1.244(2) ?
C8B C9B . 1.474(2) ?
C9B C10B . 1.410(2) ?
C10B C11B . 1.363(2) ?
C10B H10C . 0.930 ?
C11B F1B . 1.3641(19) ?
C11B C12B . 1.412(2) ?
C12B C17B . 1.390(2) ?
C12B N2B . 1.409(2) ?
C13B N2B . 1.470(2) ?
C13B C14B . 1.517(2) ?
C13B H13C . 0.970 ?
C13B H13D . 0.970 ?
C14B N3B . 1.490(2) ?
C14B H14C . 0.970 ?
C14B H14D . 0.970 ?
C15B N3B . 1.486(2) ?
C15B C16B . 1.520(2) ?
C15B H15C . 0.970 ?
C15B H15D . 0.970 ?
C16B N2B . 1.479(2) ?
C16B H16C . 0.970 ?
C16B H16D . 0.970 ?
C17B H17C . 0.930 ?
N3B H3B3 . 0.900 ?
N3B H3B4 . 0.900 ?
C1C N1C . 1.457(2) ?
C1C C2C . 1.491(3) ?
C1C C3C . 1.502(3) ?
C1C H1E . 0.980 ?
C2C C3C . 1.506(3) ?
C2C H2E1 . 0.970 ?
C2C H2F2 . 0.970 ?
C3C H3E1 . 0.970 ?
C3C H3F2 . 0.970 ?
C4C N1C . 1.396(2) ?
C4C C9C . 1.405(3) ?
C4C C17C . 1.409(2) ?
C5C N1C . 1.345(2) ?
C5C C6C . 1.378(2) ?
C5C H5E . 0.930 ?
C6C C8C . 1.435(3) ?
C6C C7C . 1.507(2) ?
C7C O2C . 1.249(2) ?
C7C O1C . 1.270(2) ?
C8C O3C . 1.251(2) ?
C8C C9C . 1.466(2) ?
C9C C10C . 1.407(3) ?
C10C C11C . 1.361(3) ?
C10C H10E . 0.930 ?
C11C F1C . 1.360(2) ?
C11C C12C . 1.413(3) ?
C12C C17C . 1.383(3) ?
C12C N2C . 1.403(2) ?
C13C N2C . 1.471(2) ?
C13C C14C . 1.519(3) ?
C13C H13E . 0.970 ?
C13C H13F . 0.970 ?
C14C N3C . 1.490(2) ?
C14C H14E . 0.970 ?
C14C H14F . 0.970 ?
C15C N3C . 1.489(3) ?
C15C C16C . 1.506(3) ?
C15C H15E . 0.970 ?
C15C H15F . 0.970 ?
C16C N2C . 1.484(2) ?
C16C H16E . 0.970 ?
C16C H16F . 0.970 ?
C17C H17E . 0.930 ?
N3C H3C4 . 0.900 ?
N3C H3C3 . 0.900 ?
OW8 H81 . 0.862(10) ?
OW8 H82 . 0.864(10) ?
OW9 H91 . 0.856(10) ?
OW9 H92 . 0.863(10) ?
OW10 H101 . 0.861(10) ?
OW10 H102 . 0.869(10) ?
OW11 H111 . 0.865(10) ?
OW11 H112 . 0.856(10) ?
OW12 H121 . 0.858(10) ?
OW12 H122 . 0.841(10) ?
OW13 H131 . 0.856(10) ?
OW13 H132 . 0.850(10) ?
OW14 H141 . 0.889(10) ?
OW14 H142 . 0.868(10) ?
OW15 H151 . 0.854(10) ?
OW15 H152 . 0.821(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
N3A H3A3 O2C . . 2_666 0.90 2.03 2.866(2) 153 yes
N3A H3A3 O3C . . 2_666 0.90 2.29 2.903(2) 125 yes
N3A H3A4 O2A . . 1_655 0.90 1.80 2.684(2) 166 yes
N3B H3B3 O3A . . 1_655 0.90 1.90 2.782(3) 168 yes
N3B H3B4 O2B . . 1_655 0.90 1.76 2.660(2) 173 yes
N3C H3C4 O1C . . 1_455 0.90 1.79 2.682(2) 170 yes
N3C H3C3 OW5A . . 1_455 0.90 2.29 2.959(4) 131 yes
N3C H3C3 O3B . . 2_566 0.90 2.10 2.859(2) 142 yes
OW8 H81 O1A . . 2_566 0.862(14) 1.861(14) 2.702(2) 165(3) yes
OW8 H82 O3C . . . 0.86(3) 1.83(3) 2.683(3) 170(3) yes
OW9 H91 O2A . . 2_566 0.855(19) 2.067(19) 2.836(2) 149(2) yes
OW9 H91 O3A . . 2_566 0.855(19) 2.38(2) 3.021(2) 132.9(18) yes
OW9 H92 O1A . . 1_665 0.86(2) 1.92(2) 2.784(2) 176.1(19) yes
OW10 H101 O1B . . 1_655 0.86(3) 1.96(3) 2.816(2) 179(3) yes
OW10 H102 O2B . . 2_666 0.87(2) 1.99(2) 2.826(2) 158(3) yes
OW10 H102 O3B . . 2_666 0.87(2) 2.52(3) 3.091(2) 126(2) yes
OW11 H111 O2C . . 2_665 0.87(3) 1.97(3) 2.830(2) 175(2) yes
OW11 H112 O1C . . . 0.858(14) 1.876(13) 2.731(2) 176(2) yes
OW15 H152 O1B . . 1_655 0.82(3) 1.99(3) 2.787(3) 163(4) yes
OW12 H121 OW9 . . 2_666 0.86(3) 1.86(3) 2.712(2) 176(3) yes
OW12 H122 OW3A . . . 0.84(3) 2.20(3) 2.825(4) 131(3) yes
OW12 H122 OW5B . . . 0.84(3) 2.06(3) 2.882(5) 165(3) yes
OW13 H131 OW8 . . 2_665 0.86(2) 1.96(2) 2.803(3) 166(2) yes
OW13 H132 OW1A . . 1_554 0.85(3) 2.16(3) 2.930(4) 150(3) yes
OW13 H132 OW6A . . . 0.85(3) 2.41(3) 2.827(5) 111(2) yes
OW14 H141 OW1A . . . 0.888(13) 2.25(2) 2.910(4) 131(2) yes
OW14 H141 OW1B . . . 0.888(13) 2.03(3) 2.623(5) 123(3) yes
OW14 H142 OW8 . . 2_666 0.86(4) 1.91(4) 2.728(3) 157(3) yes
OW15 H151 OW4A . . 2_666 0.85(3) 1.91(3) 2.75(3) 170(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
N1A C1A C2A C3A . . . . -108.87(17) ?
N1A C1A C3A C2A . . . . 108.44(17) ?
N1A C5A C6A C8A . . . . 2.7(3) ?
N1A C5A C6A C7A . . . . -176.41(16) ?
C5A C6A C7A O2A . . . . 153.83(17) ?
C8A C6A C7A O2A . . . . -25.3(2) ?
C5A C6A C7A O1A . . . . -24.3(2) ?
C8A C6A C7A O1A . . . . 156.57(17) ?
C5A C6A C8A O3A . . . . 179.70(16) ?
C7A C6A C8A O3A . . . . -1.2(3) ?
C5A C6A C8A C9A . . . . 2.3(2) ?
C7A C6A C8A C9A . . . . -178.65(15) ?
N1A C4A C9A C10A . . . . -174.15(15) ?
C17A C4A C9A C10A . . . . 5.4(2) ?
N1A C4A C9A C8A . . . . 3.0(2) ?
C17A C4A C9A C8A . . . . -177.51(15) ?
O3A C8A C9A C4A . . . . 177.45(16) ?
C6A C8A C9A C4A . . . . -5.0(2) ?
O3A C8A C9A C10A . . . . -5.5(2) ?
C6A C8A C9A C10A . . . . 172.03(15) ?
C4A C9A C10A C11A . . . . -1.6(2) ?
C8A C9A C10A C11A . . . . -178.83(15) ?
C9A C10A C11A F1A . . . . 172.86(15) ?
C9A C10A C11A C12A . . . . -3.5(3) ?
C10A C11A C12A C17A . . . . 4.8(2) ?
F1A C11A C12A C17A . . . . -171.57(14) ?
C10A C11A C12A N2A . . . . -178.52(16) ?
F1A C11A C12A N2A . . . . 5.1(2) ?
N2A C13A C14A N3A . . . . 55.52(18) ?
N3A C15A C16A N2A . . . . -57.45(19) ?
N2A C12A C17A C4A . . . . -177.60(15) ?
C11A C12A C17A C4A . . . . -0.9(2) ?
N1A C4A C17A C12A . . . . 175.42(15) ?
C9A C4A C17A C12A . . . . -4.1(3) ?
C6A C5A N1A C4A . . . . -5.1(3) ?
C6A C5A N1A C1A . . . . 179.94(16) ?
C9A C4A N1A C5A . . . . 2.1(2) ?
C17A C4A N1A C5A . . . . -177.44(15) ?
C9A C4A N1A C1A . . . . 177.12(15) ?
C17A C4A N1A C1A . . . . -2.4(2) ?
C2A C1A N1A C5A . . . . -41.2(2) ?
C3A C1A N1A C5A . . . . -111.10(18) ?
C2A C1A N1A C4A . . . . 143.87(16) ?
C3A C1A N1A C4A . . . . 73.9(2) ?
C17A C12A N2A C13A . . . . 0.2(2) ?
C11A C12A N2A C13A . . . . -176.26(15) ?
C17A C12A N2A C16A . . . . -130.78(17) ?
C11A C12A N2A C16A . . . . 52.7(2) ?
C14A C13A N2A C12A . . . . 172.25(14) ?
C14A C13A N2A C16A . . . . -55.09(18) ?
C15A C16A N2A C12A . . . . -171.26(14) ?
C15A C16A N2A C13A . . . . 56.16(18) ?
C16A C15A N3A C14A . . . . 57.54(18) ?
C13A C14A N3A C15A . . . . -56.72(18) ?
N1B C1B C2B C3B . . . . -108.50(18) ?
N1B C1B C3B C2B . . . . 108.85(18) ?
N1B C5B C6B C8B . . . . 2.4(3) ?
N1B C5B C6B C7B . . . . -174.69(16) ?
C5B C6B C7B O1B . . . . -12.3(2) ?
C8B C6B C7B O1B . . . . 170.77(16) ?
C5B C6B C7B O2B . . . . 166.61(16) ?
C8B C6B C7B O2B . . . . -10.3(3) ?
C5B C6B C8B O3B . . . . 179.39(17) ?
C7B C6B C8B O3B . . . . -3.8(3) ?
C5B C6B C8B C9B . . . . 0.9(2) ?
C7B C6B C8B C9B . . . . 177.68(15) ?
N1B C4B C9B C10B . . . . -178.26(15) ?
C17B C4B C9B C10B . . . . 2.6(2) ?
N1B C4B C9B C8B . . . . 1.1(2) ?
C17B C4B C9B C8B . . . . -177.97(15) ?
O3B C8B C9B C4B . . . . 178.87(16) ?
C6B C8B C9B C4B . . . . -2.5(2) ?
O3B C8B C9B C10B . . . . -1.7(2) ?
C6B C8B C9B C10B . . . . 176.85(15) ?
C4B C9B C10B C11B . . . . -0.5(2) ?
C8B C9B C10B C11B . . . . -179.91(15) ?
C9B C10B C11B F1B . . . . 174.64(15) ?
C9B C10B C11B C12B . . . . -3.0(3) ?
C10B C11B C12B C17B . . . . 4.2(3) ?
F1B C11B C12B C17B . . . . -173.48(14) ?
C10B C11B C12B N2B . . . . -178.37(16) ?
F1B C11B C12B N2B . . . . 4.0(2) ?
N2B C13B C14B N3B . . . . 56.51(18) ?
N3B C15B C16B N2B . . . . -57.95(19) ?
N2B C12B C17B C4B . . . . -179.26(15) ?
C11B C12B C17B C4B . . . . -1.9(2) ?
N1B C4B C17B C12B . . . . 179.50(15) ?
C9B C4B C17B C12B . . . . -1.4(2) ?
C6B C5B N1B C4B . . . . -3.9(3) ?
C6B C5B N1B C1B . . . . 176.80(16) ?
C9B C4B N1B C5B . . . . 2.0(2) ?
C17B C4B N1B C5B . . . . -178.83(15) ?
C9B C4B N1B C1B . . . . -178.68(15) ?
C17B C4B N1B C1B . . . . 0.5(2) ?
C2B C1B N1B C5B . . . . -35.8(2) ?
C3B C1B N1B C5B . . . . -105.94(19) ?
C2B C1B N1B C4B . . . . 144.94(16) ?
C3B C1B N1B C4B . . . . 74.8(2) ?
C17B C12B N2B C13B . . . . 6.7(2) ?
C11B C12B N2B C13B . . . . -170.61(15) ?
C17B C12B N2B C16B . . . . -121.56(18) ?
C11B C12B N2B C16B . . . . 61.2(2) ?
C14B C13B N2B C12B . . . . 170.59(14) ?
C14B C13B N2B C16B . . . . -59.17(18) ?
C15B C16B N2B C12B . . . . -169.26(14) ?
C15B C16B N2B C13B . . . . 60.10(18) ?
C16B C15B N3B C14B . . . . 55.05(19) ?
C13B C14B N3B C15B . . . . -54.50(19) ?
N1C C1C C2C C3C . . . . 108.07(18) ?
N1C C1C C3C C2C . . . . -111.22(18) ?
N1C C5C C6C C8C . . . . -4.1(3) ?
N1C C5C C6C C7C . . . . 174.44(15) ?
C5C C6C C7C O2C . . . . -158.08(16) ?
C8C C6C C7C O2C . . . . 20.5(3) ?
C5C C6C C7C O1C . . . . 20.4(2) ?
C8C C6C C7C O1C . . . . -161.07(16) ?
C5C C6C C8C O3C . . . . -176.59(16) ?
C7C C6C C8C O3C . . . . 4.9(3) ?
C5C C6C C8C C9C . . . . 2.7(2) ?
C7C C6C C8C C9C . . . . -175.83(15) ?
N1C C4C C9C C10C . . . . 179.16(15) ?
C17C C4C C9C C10C . . . . -2.4(2) ?
N1C C4C C9C C8C . . . . -1.5(2) ?
C17C C4C C9C C8C . . . . 176.92(16) ?
O3C C8C C9C C4C . . . . 179.29(16) ?
C6C C8C C9C C4C . . . . 0.0(2) ?
O3C C8C C9C C10C . . . . -1.4(3) ?
C6C C8C C9C C10C . . . . 179.31(16) ?
C4C C9C C10C C11C . . . . 1.2(3) ?
C8C C9C C10C C11C . . . . -178.12(16) ?
C9C C10C C11C F1C . . . . -176.68(16) ?
C9C C10C C11C C12C . . . . 1.8(3) ?
F1C C11C C12C C17C . . . . 174.93(15) ?
C10C C11C C12C C17C . . . . -3.5(3) ?
F1C C11C C12C N2C . . . . -3.7(2) ?
C10C C11C C12C N2C . . . . 177.80(17) ?
N2C C13C C14C N3C . . . . -57.0(2) ?
N3C C15C C16C N2C . . . . 57.8(2) ?
N2C C12C C17C C4C . . . . -179.16(16) ?
C11C C12C C17C C4C . . . . 2.3(3) ?
N1C C4C C17C C12C . . . . 179.02(16) ?
C9C C4C C17C C12C . . . . 0.6(3) ?
C6C C5C N1C C4C . . . . 2.5(3) ?
C6C C5C N1C C1C . . . . -176.19(16) ?
C9C C4C N1C C5C . . . . 0.3(2) ?
C17C C4C N1C C5C . . . . -178.11(15) ?
C9C C4C N1C C1C . . . . 179.11(15) ?
C17C C4C N1C C1C . . . . 0.7(2) ?
C2C C1C N1C C5C . . . . 26.9(2) ?
C3C C1C N1C C5C . . . . 98.0(2) ?
C2C C1C N1C C4C . . . . -151.79(16) ?
C3C C1C N1C C4C . . . . -80.7(2) ?
C17C C12C N2C C13C . . . . -11.0(3) ?
C11C C12C N2C C13C . . . . 167.59(16) ?
C17C C12C N2C C16C . . . . 118.60(19) ?
C11C C12C N2C C16C . . . . -62.8(2) ?
C14C C13C N2C C12C . . . . -167.24(16) ?
C14C C13C N2C C16C . . . . 61.17(19) ?
C15C C16C N2C C12C . . . . 164.97(16) ?
C15C C16C N2C C13C . . . . -62.01(19) ?
C16C C15C N3C C14C . . . . -53.8(2) ?
C13C C14C N3C C15C . . . . 53.4(2) ?
