#------------------------------------------------------------------------------
#$Date: 2020-01-24 04:40:13 +0200 (Fri, 24 Jan 2020) $
#$Revision: 247175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/98/7239825.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239825
loop_
_publ_author_name
'Smokrović, Kristina'
'Stilinovic, Vladimir'
_publ_section_title
;
 Stoichiometry of Adamantylamine-Trinitrophloroglucinol Salts Controlled
 by Solvate Formation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01957J
_journal_year                    2020
_chemical_formula_moiety         '2(C2 H6 O S), C6 H N3 O8, 2(C10 H18 N)'
_chemical_formula_sum            'C30 H49 N5 O10 S2'
_chemical_formula_weight         703.86
_chemical_name_common            'adamantan-1-aminium picrate monohydrate'
_chemical_name_systematic
'adamantan-1-aminium 2,4,6-trinitrobenzen-1-olate monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-17 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.279(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2574(9)
_cell_length_b                   17.0725(7)
_cell_length_c                   15.8640(9)
_cell_measurement_reflns_used    3953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9540
_cell_measurement_theta_min      4.4270
_cell_volume                     3547.1(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   29.00   1.0000   43.4850
omega____ theta____ kappa____ phi______ frames
    -       22.4994  -57.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00   85.00   1.0000   43.4850
omega____ theta____ kappa____ phi______ frames
    -       22.4994   57.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega   11.00   85.00   1.0000   43.4850
omega____ theta____ kappa____ phi______ frames
    -       22.4994   57.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   86.00   1.0000   43.4850
omega____ theta____ kappa____ phi______ frames
    -       22.4994   77.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   38.00   1.0000   43.4850
omega____ theta____ kappa____ phi______ frames
    -       22.4994  -37.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   63.00   88.00   1.0000   43.4850
omega____ theta____ kappa____ phi______ frames
    -       22.4994  179.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -43.00   37.00   1.0000   43.4850
omega____ theta____ kappa____ phi______ frames
    -       22.4994  -77.0000  -30.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_radiation_collimation    0.8
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16527
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         4.350
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3864
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0769P)²+2.5863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2907
_reflns_number_total             3864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01957j2.cif
_cod_data_source_block           XII
_cod_database_code               7239825
_shelx_shelxl_version_number     2018/3
_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_max   0.949
_shelx_estimated_absorpt_t_min   0.911
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O103-N101 \\sim O13A-N101
 with sigma of 0.02
 N101-O104 \\sim N101-O14A
 with sigma of 0.02
3. Others
 Sof(O14A)=Sof(O13A)=1-FVAR(1)
 Sof(O103)=Sof(O104)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C15(H15), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C16(H16A,H16B), C11(H11A,H11B), C18(H18A,H18B), C14(H14A,
 H14B), C19(H19A,H19B)
4.c Aromatic/amide H refined with riding coordinates:
 C104(H104)
4.d Idealised Me refined as rotating group:
 N10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S20 S 0.72549(6) 0.26724(4) 0.72488(5) 0.0667(2) Uani 1 1 d . . . . .
O101 O 0.49191(11) 0.42134(9) 0.39576(9) 0.0444(4) Uani 1 1 d . . . . .
N10 N 0.63291(13) 0.46086(10) 0.57214(12) 0.0439(4) Uani 1 1 d . . . . .
H10A H 0.590463 0.440789 0.518945 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.598496 0.492523 0.594252 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.660920 0.422266 0.611885 0.053 Uiso 1 1 calc GR . . . .
N102 N 0.500000 0.50364(15) 0.250000 0.0516(7) Uani 1 2 d S T P . .
O102 O 0.56884(18) 0.53795(11) 0.23763(14) 0.0813(6) Uani 1 1 d . . . . .
C102 C 0.49509(14) 0.38249(11) 0.32902(12) 0.0342(4) Uani 1 1 d . . . . .
C101 C 0.500000 0.41887(15) 0.250000 0.0342(6) Uani 1 2 d S T P . .
O20 O 0.74722(15) 0.34108(12) 0.68834(16) 0.0849(6) Uani 1 1 d . . . . .
O103 O 0.5265(17) 0.1839(6) 0.4080(14) 0.076(3) Uani 0.49(3) 1 d D . . A 1
N101 N 0.50087(19) 0.25106(13) 0.40215(15) 0.0642(6) Uani 1 1 d D . . . .
C103 C 0.49817(16) 0.29801(12) 0.32524(14) 0.0429(5) Uani 1 1 d . . . . .
C104 C 0.500000 0.25891(17) 0.250000 0.0451(7) Uani 1 2 d S T P . .
H104 H 0.499999 0.204434 0.249999 0.054 Uiso 1 2 calc RS T P . .
C10 C 0.71540(15) 0.50644(12) 0.55751(14) 0.0413(5) Uani 1 1 d . . . . .
C12 C 0.66777(18) 0.57139(14) 0.48823(16) 0.0533(6) Uani 1 1 d . . . . .
H12A H 0.629331 0.606498 0.510691 0.064 Uiso 1 1 calc R . . . .
H12B H 0.621380 0.549212 0.430498 0.064 Uiso 1 1 calc R . . . .
C16 C 0.78583(18) 0.54140(15) 0.64891(16) 0.0547(6) Uani 1 1 d . . . . .
H16A H 0.815330 0.500042 0.693516 0.066 Uiso 1 1 calc R . . . .
H16B H 0.747619 0.576121 0.672032 0.066 Uiso 1 1 calc R . . . .
C11 C 0.77494(19) 0.44993(14) 0.52241(19) 0.0564(6) Uani 1 1 d . . . . .
H11A H 0.729693 0.426808 0.464811 0.068 Uiso 1 1 calc R . . . .
H11B H 0.803933 0.408116 0.566488 0.068 Uiso 1 1 calc R . . . .
O104 O 0.4562(18) 0.2744(5) 0.4497(13) 0.096(5) Uani 0.49(3) 1 d D . . A 1
C13 C 0.7533(2) 0.61663(16) 0.4738(2) 0.0694(7) Uani 1 1 d . . . . .
H13 H 0.723473 0.658450 0.428804 0.083 Uiso 1 1 calc R . . . .
C15 C 0.8707(2) 0.58718(18) 0.6339(2) 0.0702(7) Uani 1 1 d . . . . .
H15 H 0.916613 0.610049 0.692366 0.084 Uiso 1 1 calc R . . . .
C18 C 0.8145(3) 0.5599(2) 0.4383(2) 0.0839(10) Uani 1 1 d . . . . .
H18A H 0.769714 0.537245 0.380231 0.101 Uiso 1 1 calc R . . . .
H18B H 0.868294 0.588357 0.428488 0.101 Uiso 1 1 calc R . . . .
C17 C 0.8605(2) 0.49572(18) 0.5085(2) 0.0732(8) Uani 1 1 d . . . . .
H17 H 0.899508 0.459928 0.486343 0.088 Uiso 1 1 calc R . . . .
C14 C 0.8241(2) 0.65231(17) 0.5650(2) 0.0809(9) Uani 1 1 d . . . . .
H14A H 0.877720 0.682027 0.556449 0.097 Uiso 1 1 calc R . . . .
H14B H 0.785980 0.687617 0.587504 0.097 Uiso 1 1 calc R . . . .
C21 C 0.7220(3) 0.1909(2) 0.6498(3) 0.0984(11) Uani 1 1 d . . . . .
H21A H 0.680023 0.205966 0.588052 0.148 Uiso 1 1 calc GR . . . .
H21B H 0.694140 0.144818 0.665861 0.148 Uiso 1 1 calc GR . . . .
H21C H 0.789986 0.180137 0.654522 0.148 Uiso 1 1 calc GR . . . .
C20 C 0.5930(3) 0.26970(19) 0.7005(3) 0.0897(10) Uani 1 1 d . . . . .
H20A H 0.579684 0.309397 0.737239 0.135 Uiso 1 1 calc GR . . . .
H20B H 0.571832 0.219674 0.714454 0.135 Uiso 1 1 calc GR . . . .
H20C H 0.555662 0.281346 0.636724 0.135 Uiso 1 1 calc GR . . . .
C19 C 0.9311(2) 0.5307(2) 0.5996(3) 0.0840(9) Uani 1 1 d . . . . .
H19A H 0.986582 0.558509 0.591936 0.101 Uiso 1 1 calc R . . . .
H19B H 0.960245 0.489328 0.644251 0.101 Uiso 1 1 calc R . . . .
O14A O 0.525(2) 0.2872(5) 0.4781(4) 0.109(5) Uani 0.51(3) 1 d D . . A -1
O13A O 0.4983(19) 0.1808(6) 0.3952(16) 0.097(5) Uani 0.51(3) 1 d D . . A -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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O20 S20 C21 108.87(18) . .
O20 S20 C20 105.44(14) . .
C21 S20 C20 97.35(18) . .
H10A N10 H10B 109.5 . .
H10A N10 H10C 109.5 . .
H10B N10 H10C 109.5 . .
C10 N10 H10A 109.5 . .
C10 N10 H10B 109.5 . .
C10 N10 H10C 109.5 . .
O102 N102 O102 122.8(3) 2_655 .
O102 N102 C101 118.60(15) 2_655 .
O102 N102 C101 118.60(15) . .
O101 C102 C101 122.54(19) . .
O101 C102 C103 124.74(17) . .
C101 C102 C103 112.68(17) . .
C102 C101 N102 115.83(12) 2_655 .
C102 C101 N102 115.83(12) . .
C102 C101 C102 128.3(2) 2_655 .
O14A N101 C103 115.9(6) . .
O13A N101 C103 119.0(10) . .
O13A N101 O104 112.0(10) . .
O13A N101 O14A 123.8(11) . .
C102 C103 N101 120.59(18) . .
C104 C103 C102 122.10(18) . .
C104 C103 N101 117.3(2) . .
C103 C104 C103 122.0(3) . 2_655
C103 C104 H104 119.0 2_655 .
C103 C104 H104 119.0 . .
N10 C10 C12 109.65(17) . .
N10 C10 C16 108.54(16) . .
N10 C10 C11 108.10(17) . .
C12 C10 C16 109.94(19) . .
C12 C10 C11 110.55(18) . .
C16 C10 C11 110.02(18) . .
C10 C12 H12A 109.9 . .
C10 C12 H12B 109.9 . .
C10 C12 C13 108.7(2) . .
H12A C12 H12B 108.3 . .
C13 C12 H12A 109.9 . .
C13 C12 H12B 109.9 . .
C10 C16 H16A 110.0 . .
C10 C16 H16B 110.0 . .
C10 C16 C15 108.40(19) . .
H16A C16 H16B 108.4 . .
C15 C16 H16A 110.0 . .
C15 C16 H16B 110.0 . .
C10 C11 H11A 110.0 . .
C10 C11 H11B 110.0 . .
C10 C11 C17 108.54(19) . .
H11A C11 H11B 108.4 . .
C17 C11 H11A 110.0 . .
C17 C11 H11B 110.0 . .
C12 C13 H13 109.5 . .
C12 C13 C18 109.5(2) . .
C18 C13 H13 109.5 . .
C14 C13 C12 109.1(2) . .
C14 C13 H13 109.5 . .
C14 C13 C18 109.7(3) . .
C16 C15 H15 109.2 . .
C14 C15 C16 109.7(2) . .
C14 C15 H15 109.2 . .
C14 C15 C19 110.7(3) . .
C19 C15 C16 108.9(2) . .
C19 C15 H15 109.2 . .
C13 C18 H18A 109.9 . .
C13 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
C17 C18 C13 109.0(2) . .
C17 C18 H18A 109.9 . .
C17 C18 H18B 109.9 . .
C11 C17 H17 109.2 . .
C18 C17 C11 109.7(2) . .
C18 C17 H17 109.2 . .
C18 C17 C19 110.2(3) . .
C19 C17 C11 109.2(2) . .
C19 C17 H17 109.2 . .
C13 C14 H14A 109.8 . .
C13 C14 H14B 109.8 . .
C15 C14 C13 109.2(2) . .
C15 C14 H14A 109.8 . .
C15 C14 H14B 109.8 . .
H14A C14 H14B 108.3 . .
S20 C21 H21A 109.5 . .
S20 C21 H21B 109.5 . .
S20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
S20 C20 H20A 109.5 . .
S20 C20 H20B 109.5 . .
S20 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C15 C19 H19A 109.8 . .
C15 C19 H19B 109.8 . .
C17 C19 C15 109.4(2) . .
C17 C19 H19A 109.8 . .
C17 C19 H19B 109.8 . .
H19A C19 H19B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S20 O20 1.471(2) .
S20 C21 1.752(3) .
S20 C20 1.773(3) .
O101 C102 1.265(2) .
N10 H10A 0.8900 .
N10 H10B 0.8900 .
N10 H10C 0.8900 .
N10 C10 1.503(3) .
N102 O102 1.224(2) 2_655
N102 O102 1.224(2) .
N102 C101 1.447(4) .
C102 C101 1.425(2) .
C102 C103 1.445(3) .
C101 C102 1.425(2) 2_655
N101 C103 1.448(3) .
N101 O104 1.230(6) .
N101 O14A 1.274(6) .
N101 O13A 1.204(11) .
C103 C104 1.377(2) .
C104 C103 1.377(2) 2_655
C104 H104 0.9300 .
C10 C12 1.519(3) .
C10 C16 1.522(3) .
C10 C11 1.528(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.535(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C15 1.536(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C17 1.537(3) .
C13 H13 0.9800 .
C13 C18 1.551(4) .
C13 C14 1.526(4) .
C15 H15 0.9800 .
C15 C14 1.516(4) .
C15 C19 1.528(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C17 1.515(5) .
C17 H17 0.9800 .
C17 C19 1.521(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O101 C102 C101 N102 -0.67(19) . .
O101 C102 C101 C102 179.33(19) . 2_655
O101 C102 C103 N101 -1.9(3) . .
O101 C102 C103 C104 178.99(16) . .
N10 C10 C12 C13 -179.53(18) . .
N10 C10 C16 C15 179.38(19) . .
N10 C10 C11 C17 -179.2(2) . .
O102 N102 C101 C102 -54.19(14) . 2_655
O102 N102 C101 C102 125.81(14) . .
O102 N102 C101 C102 -54.19(14) 2_655 .
O102 N102 C101 C102 125.81(14) 2_655 2_655
C102 C103 C104 C103 1.82(14) . 2_655
C101 C102 C103 N101 175.84(17) . .
C101 C102 C103 C104 -3.3(3) . .
N101 C103 C104 C103 -177.4(2) . 2_655
C103 C102 C101 N102 -178.43(12) . .
C103 C102 C101 C102 1.56(12) . 2_655
C10 C12 C13 C18 59.4(3) . .
C10 C12 C13 C14 -60.7(3) . .
C10 C16 C15 C14 60.3(3) . .
C10 C16 C15 C19 -60.9(3) . .
C10 C11 C17 C18 -60.7(3) . .
C10 C11 C17 C19 60.2(3) . .
C12 C10 C16 C15 -60.7(2) . .
C12 C10 C11 C17 60.8(3) . .
C12 C13 C18 C17 -60.1(3) . .
C12 C13 C14 C15 60.7(3) . .
C16 C10 C12 C13 61.2(2) . .
C16 C10 C11 C17 -60.9(3) . .
C16 C15 C14 C13 -60.8(3) . .
C16 C15 C19 C17 61.5(3) . .
C11 C10 C12 C13 -60.4(2) . .
C11 C10 C16 C15 61.3(3) . .
C11 C17 C19 C15 -61.1(3) . .
C13 C18 C17 C11 60.6(3) . .
C13 C18 C17 C19 -59.7(3) . .
C18 C13 C14 C15 -59.3(3) . .
C18 C17 C19 C15 59.4(3) . .
C14 C13 C18 C17 59.6(3) . .
C14 C15 C19 C17 -59.2(3) . .
C19 C15 C14 C13 59.4(3) . .
O14A N101 C103 C102 -16.3(14) . .
O14A N101 C103 C104 162.9(14) . .
O13A N101 C103 C102 176.3(13) . .
O13A N101 C103 C104 -4.5(14) . .
