#------------------------------------------------------------------------------
#$Date: 2020-08-05 04:49:21 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240990.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_7240990
loop_
_publ_author_name
'Deekamwong, Krittanun'
'Usov, Pavel M.'
'Ohtsu, Hiroyoshi'
'Kawano, Masaki'
_publ_section_title
;
 Pyridinium modification of a hexaazaphenalene skeleton: structure and
 spectroelectrochemical analysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00850H
_journal_year                    2020
_chemical_formula_moiety
'2(C22 H12 N9), 1.983(C16 H36 N), 11.894(H2 O), 2.106(O), 0.277(C H2)'
_chemical_formula_sum            'C76 H119.79 N20 O14'
_chemical_formula_weight         1537.70
_chemical_name_systematic        TBATPHAP
_chemical_properties_physical    Hygroscopic,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.527(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7617(8)
_cell_length_b                   21.4672(9)
_cell_length_c                   20.4528(8)
_cell_measurement_reflns_used    18855
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.2550
_cell_measurement_theta_min      2.4200
_cell_volume                     8237.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00   0.00  360
  2  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00  90.00  360
  3  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00 180.00  360
  4  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00 240.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0003884000
_diffrn_orient_matrix_UB_12      -0.0330232000
_diffrn_orient_matrix_UB_13      -0.0011317000
_diffrn_orient_matrix_UB_21      0.0153721000
_diffrn_orient_matrix_UB_22      -0.0011156000
_diffrn_orient_matrix_UB_23      0.0317930000
_diffrn_orient_matrix_UB_31      -0.0345413000
_diffrn_orient_matrix_UB_32      -0.0001153000
_diffrn_orient_matrix_UB_33      0.0138029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2004
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            114625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.578
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3311
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO/H2O'
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         18933
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2122
_refine_ls_R_factor_gt           0.0896
_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)+(0.0831P)²+0.6230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8166
_reflns_number_total             18933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00850h2.cif
_cod_data_source_block           TBATPHAP
_cod_database_code               7240990
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C22H12N9
_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.
;
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C3-H3F
 0.97 with sigma of 0.02
 C3-H3E
 0.97 with sigma of 0.02
 H3F-H3E
 1.57 with sigma of 0.04
3. Rigid bond restraints
 C18E, C17E, C16E, C15E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17E, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C18E \\sim C17E \\sim C16E \\sim C15E: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C3 \\sim C17E: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(O15) = Uanis(O10)
5. Rigid body (RIGU) restrains
 C18E, C17E, C16E, C15E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17E, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C3)=Sof(H3E)=Sof(H3F)=1-FVAR(1)
 Sof(C17E)=Sof(H17D)=Sof(H17E)=FVAR(1)
 Sof(O15)=1-FVAR(2)
 Sof(O10)=Sof(H10E)=Sof(H10F)=FVAR(2)
7.a Free rotating group:
 O5(H5C,H5D), O2(H2C,H2D), O1(H1A,H1B), O4(H4A,H4B), O6(H6C,H6D), O14(H14C,
 H14D), O13(H13G,H13H), O3(H3C,H3D), O9(H9A,H9B), O7(H7A,H7B), O8(H8A,H8B),
 O10(H10E,H10F)
7.b Secondary CH2 refined with riding coordinates:
 C2C(H2CA,H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C6C(H6CA,H6CB), C7C(H7CA,
 H7CB), C8C(H8CA,H8CB), C10C(H10A,H10B), C11C(H11A,H11B), C12C(H12A,H12B),
 C14C(H14A,H14B), C15C(H15A,H15B), C16C(H16A,H16B), C2D(H2DA,H2DB), C3D(H3DA,
 H3DB), C4D(H4DA,H4DB), C6D(H6DA,H6DB), C7D(H7DA,H7DB), C8D(H8DA,H8DB),
 C10D(H10C,H10D), C11D(H11C,H11D), C12D(H12C,H12D), C15E(H15C,H15D), C16E(H16C,
 H16D), C17E(H17D,H17E)
7.c Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C21B(H21B), C22B(H22B), C24B(H24B),
 C25B(H25B), C27B(H27B), C28B(H28B), C30B(H30B), C31B(H31B), C2A(H2A), C3A(H3A),
  C5A(H5A), C6A(H6A), C21A(H21A), C22A(H22A), C24A(H24A), C25A(H25A),
 C27A(H27A), C28A(H28A), C30A(H30A), C31A(H31A)
7.d Idealised Me refined as rotating group:
 C5C(H5CA,H5CB,H5CC), C9C(H9CA,H9CB,H9CC), C13C(H13A,H13B,H13C), C17C(H17A,
 H17B,H17C), C5D(H5DA,H5DB,H5DC), C9D(H9DA,H9DB,H9DC), C13D(H13D,H13E,H13F),
 C18E(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1B N 0.26050(16) 0.42199(15) 0.26741(16) 0.0326(8) Uani 1 1 d . . . A 2
C2B C 0.2895(2) 0.42474(18) 0.20781(19) 0.0330(10) Uani 1 1 d . . . A 2
H2B H 0.258779 0.425067 0.171837 0.040 Uiso 1 1 calc R U . A 2
C3B C 0.36150(19) 0.42710(17) 0.19629(17) 0.0267(9) Uani 1 1 d . . . A 2
H3B H 0.378370 0.428662 0.153710 0.032 Uiso 1 1 calc R U . A 2
C4B C 0.40878(18) 0.42713(16) 0.24889(17) 0.0227(8) Uani 1 1 d . . . A 2
C5B C 0.37945(18) 0.42530(16) 0.31128(17) 0.0249(8) Uani 1 1 d . . . A 2
H5B H 0.408909 0.425640 0.348095 0.030 Uiso 1 1 calc R U . A 2
C6B C 0.3068(2) 0.42301(17) 0.31792(18) 0.0300(9) Uani 1 1 d . . . A 2
H6B H 0.288439 0.422093 0.359996 0.036 Uiso 1 1 calc R U . A 2
C7B C 0.48709(18) 0.42802(15) 0.23975(16) 0.0210(8) Uani 1 1 d . . . A 2
N8B N 0.50880(15) 0.43235(13) 0.17738(14) 0.0239(7) Uani 1 1 d . . . A 2
C9B C 0.58041(18) 0.43204(15) 0.16836(17) 0.0213(8) Uani 1 1 d . . . A 2
N10B N 0.60680(15) 0.43503(13) 0.10714(13) 0.0238(7) Uani 1 1 d . . . A 2
C11B C 0.67869(19) 0.43578(16) 0.10375(17) 0.0227(8) Uani 1 1 d . . . A 2
N12B N 0.72719(15) 0.43244(13) 0.15206(13) 0.0234(7) Uani 1 1 d . . . A 2
C13B C 0.70029(18) 0.42789(15) 0.21366(17) 0.0212(8) Uani 1 1 d . . . A 2
N14B N 0.74512(14) 0.42220(13) 0.26564(13) 0.0214(7) Uani 1 1 d . . . A 2
C15B C 0.71318(19) 0.41816(15) 0.32376(17) 0.0220(8) Uani 1 1 d . . . A 2
N16B N 0.64337(15) 0.41895(13) 0.33797(13) 0.0235(7) Uani 1 1 d . . . A 2
C17B C 0.59863(18) 0.42365(15) 0.28595(16) 0.0210(8) Uani 1 1 d . . . A 2
N18B N 0.52703(14) 0.42388(13) 0.29474(13) 0.0206(7) Uani 1 1 d . . . A 2
C19B C 0.62646(19) 0.42809(15) 0.22250(16) 0.0214(8) Uani 1 1 d . . . A 2
C20B C 0.70850(19) 0.44024(16) 0.03602(16) 0.0236(8) Uani 1 1 d . . . A 2
C21B C 0.6648(2) 0.44172(17) -0.01846(17) 0.0274(9) Uani 1 1 d . . . A 2
H21B H 0.615612 0.439030 -0.014149 0.033 Uiso 1 1 calc R U . A 2
C22B C 0.6951(2) 0.44729(18) -0.07983(18) 0.0320(10) Uani 1 1 d . . . A 2
H22B H 0.664749 0.447620 -0.116069 0.038 Uiso 1 1 calc R U . A 2
N23B N 0.76484(17) 0.45217(15) -0.09001(15) 0.0332(8) Uani 1 1 d . . . A 2
C24B C 0.8065(2) 0.45057(18) -0.03646(18) 0.0336(10) Uani 1 1 d . . . A 2
H24B H 0.855519 0.453585 -0.041964 0.040 Uiso 1 1 calc R U . A 2
C25B C 0.78104(19) 0.44469(18) 0.02643(17) 0.0298(9) Uani 1 1 d . . . A 2
H25B H 0.812429 0.443756 0.061882 0.036 Uiso 1 1 calc R U . A 2
C26B C 0.76231(18) 0.41022(16) 0.38091(16) 0.0219(8) Uani 1 1 d . . . A 2
C27B C 0.73804(19) 0.39018(17) 0.44114(17) 0.0262(9) Uani 1 1 d . . . A 2
H27B H 0.689622 0.383675 0.447662 0.031 Uiso 1 1 calc R U . A 2
C28B C 0.7864(2) 0.37993(18) 0.49149(18) 0.0325(10) Uani 1 1 d . . . A 2
H28B H 0.769156 0.365889 0.531361 0.039 Uiso 1 1 calc R U . A 2
N29B N 0.85689(16) 0.38923(14) 0.48576(14) 0.0287(8) Uani 1 1 d . . . A 2
C30B C 0.87932(19) 0.41061(17) 0.42816(17) 0.0269(9) Uani 1 1 d . . . A 2
H30B H 0.927698 0.418736 0.423501 0.032 Uiso 1 1 calc R U . A 2
C31B C 0.83465(18) 0.42141(16) 0.37482(17) 0.0228(8) Uani 1 1 d . . . A 2
H31B H 0.853040 0.435945 0.335599 0.027 Uiso 1 1 calc R U . A 2
N1A N 0.69142(15) 0.42130(14) 0.66342(15) 0.0266(7) Uani 1 1 d . . . B 2
C2A C 0.66429(19) 0.41227(17) 0.72304(18) 0.0285(9) Uani 1 1 d . . . B 2
H2A H 0.695837 0.406394 0.757837 0.034 Uiso 1 1 calc R U . B 2
C3A C 0.59252(18) 0.41120(16) 0.73567(17) 0.0229(8) Uani 1 1 d . . . B 2
H3A H 0.576652 0.405130 0.778142 0.028 Uiso 1 1 calc R U . B 2
C4A C 0.54328(17) 0.41925(15) 0.68451(16) 0.0184(8) Uani 1 1 d . . . B 2
C5A C 0.57125(18) 0.43025(16) 0.62293(17) 0.0229(8) Uani 1 1 d . . . B 2
H5A H 0.540909 0.437024 0.587420 0.028 Uiso 1 1 calc R U . B 2
C6A C 0.64414(18) 0.43109(16) 0.61454(18) 0.0240(8) Uani 1 1 d . . . B 2
H6A H 0.661559 0.438839 0.572904 0.029 Uiso 1 1 calc R U . B 2
C7A C 0.46562(17) 0.41710(15) 0.69504(16) 0.0188(8) Uani 1 1 d . . . B 2
N8A N 0.44443(14) 0.41441(13) 0.75762(13) 0.0203(7) Uani 1 1 d . . . B 2
C9A C 0.37319(18) 0.41372(15) 0.76716(16) 0.0195(8) Uani 1 1 d . . . B 2
N10A N 0.34631(15) 0.40894(13) 0.82820(13) 0.0222(7) Uani 1 1 d . . . B 2
C11A C 0.27489(18) 0.40960(15) 0.83191(16) 0.0200(8) Uani 1 1 d . . . B 2
N12A N 0.22610(14) 0.41390(13) 0.78375(13) 0.0214(7) Uani 1 1 d . . . B 2
C13A C 0.25260(18) 0.41883(15) 0.72309(16) 0.0197(8) Uani 1 1 d . . . B 2
N14A N 0.20768(15) 0.42521(13) 0.67078(13) 0.0224(7) Uani 1 1 d . . . B 2
C15A C 0.23894(18) 0.42754(15) 0.61192(16) 0.0206(8) Uani 1 1 d . . . B 2
N16A N 0.30878(14) 0.42401(13) 0.59738(13) 0.0214(7) Uani 1 1 d . . . B 2
C17A C 0.35349(18) 0.41962(15) 0.64943(16) 0.0199(8) Uani 1 1 d . . . B 2
N18A N 0.42493(14) 0.41774(13) 0.64006(13) 0.0208(7) Uani 1 1 d . . . B 2
C19A C 0.32625(17) 0.41746(15) 0.71327(16) 0.0185(8) Uani 1 1 d . . . B 2
C20A C 0.24553(18) 0.40394(16) 0.89915(16) 0.0220(8) Uani 1 1 d . . . B 2
C21A C 0.2901(2) 0.40374(16) 0.95373(17) 0.0255(9) Uani 1 1 d . . . B 2
H21A H 0.339291 0.406821 0.949297 0.031 Uiso 1 1 calc R U . B 2
C22A C 0.2595(2) 0.39880(17) 1.01520(18) 0.0316(9) Uani 1 1 d . . . B 2
H22A H 0.289649 0.399430 1.051526 0.038 Uiso 1 1 calc R U . B 2
N23A N 0.18967(17) 0.39322(15) 1.02546(15) 0.0334(8) Uani 1 1 d . . . B 2
C24A C 0.1475(2) 0.39394(18) 0.97242(19) 0.0345(10) Uani 1 1 d . . . B 2
H24A H 0.098564 0.390850 0.978285 0.041 Uiso 1 1 calc R U . B 2
C25A C 0.1728(2) 0.39905(17) 0.90905(18) 0.0287(9) Uani 1 1 d . . . B 2
H25A H 0.141284 0.399183 0.873682 0.034 Uiso 1 1 calc R U . B 2
C26A C 0.18857(18) 0.43749(16) 0.55566(16) 0.0219(8) Uani 1 1 d . . . B 2
C27A C 0.21254(19) 0.45783(16) 0.49484(17) 0.0254(9) Uani 1 1 d . . . B 2
H27A H 0.261016 0.462874 0.487352 0.031 Uiso 1 1 calc R U . B 2
C28A C 0.1634(2) 0.47032(17) 0.44606(17) 0.0290(9) Uani 1 1 d . . . B 2
H28A H 0.180336 0.483960 0.405930 0.035 Uiso 1 1 calc R U . B 2
N29A N 0.09287(16) 0.46404(14) 0.45283(14) 0.0283(7) Uani 1 1 d . . . B 2
C30A C 0.0706(2) 0.44340(17) 0.51085(18) 0.0282(9) Uani 1 1 d . . . B 2
H30A H 0.021908 0.437740 0.516423 0.034 Uiso 1 1 calc R U . B 2
C31A C 0.11527(18) 0.42992(16) 0.56306(17) 0.0231(8) Uani 1 1 d . . . B 2
H31A H 0.096742 0.416030 0.602476 0.028 Uiso 1 1 calc R U . B 2
N1C N 0.44518(15) 0.24067(13) 0.99515(14) 0.0257(7) Uani 1 1 d . . . C 1
C2C C 0.50877(19) 0.21266(16) 1.03195(18) 0.0285(9) Uani 1 1 d . . . C 1
H2CA H 0.491517 0.192887 1.071400 0.034 Uiso 1 1 calc R U . C 1
H2CB H 0.529590 0.180418 1.004937 0.034 Uiso 1 1 calc R U . C 1
C3C C 0.56685(19) 0.25859(17) 1.05085(19) 0.0322(9) Uani 1 1 d . . . C 1
H3CA H 0.546597 0.292062 1.076562 0.039 Uiso 1 1 calc R U . C 1
H3CB H 0.587177 0.276589 1.011719 0.039 Uiso 1 1 calc R U . C 1
C4C C 0.6250(2) 0.22603(18) 1.09030(19) 0.0334(10) Uani 1 1 d . . . C 1
H4CA H 0.603361 0.204972 1.127104 0.040 Uiso 1 1 calc R U . C 1
H4CB H 0.647017 0.194571 1.063097 0.040 Uiso 1 1 calc R U . C 1
C5C C 0.6824(2) 0.2700(2) 1.1157(2) 0.0481(12) Uani 1 1 d . . . C 1
H5CA H 0.702661 0.292368 1.079795 0.072 Uiso 1 1 calc R U . C 1
H5CB H 0.719010 0.246342 1.137521 0.072 Uiso 1 1 calc R U . C 1
H5CC H 0.661796 0.298882 1.145957 0.072 Uiso 1 1 calc R U . C 1
C6C C 0.4054(2) 0.28773(17) 1.03670(18) 0.0315(9) Uani 1 1 d . . . C 1
H6CA H 0.366169 0.304204 1.010771 0.038 Uiso 1 1 calc R U . C 1
H6CB H 0.437433 0.322106 1.046153 0.038 Uiso 1 1 calc R U . C 1
C7C C 0.3752(2) 0.26406(18) 1.10190(18) 0.0318(9) Uani 1 1 d . . . C 1
H7CA H 0.331368 0.286476 1.110352 0.038 Uiso 1 1 calc R U . C 1
H7CB H 0.362885 0.220466 1.096546 0.038 Uiso 1 1 calc R U . C 1
C8C C 0.4227(2) 0.2699(2) 1.16155(18) 0.0385(10) Uani 1 1 d . . . C 1
H8CA H 0.443635 0.311192 1.162674 0.046 Uiso 1 1 calc R U . C 1
H8CB H 0.461088 0.239802 1.158810 0.046 Uiso 1 1 calc R U . C 1
C9C C 0.3813(2) 0.25895(19) 1.22419(18) 0.0399(11) Uani 1 1 d . . . C 1
H9CA H 0.361497 0.217701 1.223695 0.060 Uiso 1 1 calc R U . C 1
H9CB H 0.343438 0.288917 1.227185 0.060 Uiso 1 1 calc R U . C 1
H9CC H 0.412705 0.263339 1.261195 0.060 Uiso 1 1 calc R U . C 1
C10C C 0.39545(19) 0.18681(17) 0.97762(18) 0.0303(9) Uani 1 1 d . . . C 1
H10A H 0.418043 0.162901 0.943321 0.036 Uiso 1 1 calc R U . C 1
H10B H 0.392625 0.159922 1.015626 0.036 Uiso 1 1 calc R U . C 1
C11C C 0.3196(2) 0.20076(19) 0.95523(18) 0.0351(10) Uani 1 1 d . . . C 1
H11A H 0.293362 0.161805 0.955186 0.042 Uiso 1 1 calc R U . C 1
H11B H 0.298002 0.227349 0.987908 0.042 Uiso 1 1 calc R U . C 1
C12C C 0.3080(2) 0.2313(2) 0.8890(2) 0.0394(10) Uani 1 1 d . . . C 1
H12A H 0.337458 0.210667 0.856819 0.047 Uiso 1 1 calc R U . C 1
H12B H 0.322830 0.274576 0.891375 0.047 Uiso 1 1 calc R U . C 1
C13C C 0.2300(2) 0.2283(2) 0.8668(2) 0.0510(12) Uani 1 1 d . . . C 1
H13A H 0.225360 0.245858 0.823853 0.076 Uiso 1 1 calc R U . C 1
H13B H 0.201154 0.251422 0.896778 0.076 Uiso 1 1 calc R U . C 1
H13C H 0.214642 0.185640 0.865994 0.076 Uiso 1 1 calc R U . C 1
C14C C 0.4709(2) 0.27549(17) 0.93490(17) 0.0301(9) Uani 1 1 d . . . C 1
H14A H 0.429746 0.292713 0.912314 0.036 Uiso 1 1 calc R U . C 1
H14B H 0.500287 0.310176 0.949282 0.036 Uiso 1 1 calc R U . C 1
C15C C 0.5134(2) 0.23713(17) 0.88631(18) 0.0320(9) Uani 1 1 d . . . C 1
H15A H 0.552331 0.216215 0.908790 0.038 Uiso 1 1 calc R U . C 1
H15B H 0.482892 0.205639 0.866688 0.038 Uiso 1 1 calc R U . C 1
C16C C 0.5427(2) 0.27930(17) 0.83349(18) 0.0334(10) Uani 1 1 d . . . C 1
H16A H 0.575048 0.309195 0.853337 0.040 Uiso 1 1 calc R U . C 1
H16B H 0.503656 0.302327 0.813558 0.040 Uiso 1 1 calc R U . C 1
C17C C 0.5818(2) 0.24355(18) 0.78074(18) 0.0395(11) Uani 1 1 d . . . C 1
H17A H 0.600675 0.272304 0.749389 0.059 Uiso 1 1 calc R U . C 1
H17B H 0.549327 0.215530 0.759233 0.059 Uiso 1 1 calc R U . C 1
H17C H 0.620124 0.220232 0.800245 0.059 Uiso 1 1 calc R U . C 1
N1D N -0.04958(16) 0.26440(15) 0.27342(15) 0.0337(8) Uani 1 1 d . . . D 1
C2D C -0.1079(2) 0.22137(18) 0.29742(19) 0.0357(10) Uani 1 1 d . . . D 1
H2DA H -0.130373 0.201998 0.259651 0.043 Uiso 1 1 calc R U . D 1
H2DB H -0.085868 0.188471 0.323053 0.043 Uiso 1 1 calc R U . D 1
C3D C -0.1657(2) 0.25114(19) 0.3383(2) 0.0421(11) Uani 1 1 d . . . D 1
H3DA H -0.189586 0.283373 0.313105 0.051 Uiso 1 1 calc R U . D 1
H3DB H -0.144541 0.270290 0.376793 0.051 Uiso 1 1 calc R U . D 1
C4D C -0.2195(2) 0.2018(2) 0.3588(2) 0.0544(13) Uani 1 1 d . . . D 1
H4DA H -0.245299 0.187547 0.320335 0.065 Uiso 1 1 calc R U . D 1
H4DB H -0.193938 0.166448 0.376951 0.065 Uiso 1 1 calc R U . D 1
C5D C -0.2726(2) 0.2248(2) 0.4087(2) 0.0520(13) Uani 1 1 d . . . D 1
H5DA H -0.299431 0.258842 0.390540 0.078 Uiso 1 1 calc R U . D 1
H5DB H -0.247507 0.238689 0.447184 0.078 Uiso 1 1 calc R U . D 1
H5DC H -0.304344 0.191584 0.420013 0.078 Uiso 1 1 calc R U . D 1
C6D C -0.0154(2) 0.29901(17) 0.33018(18) 0.0321(9) Uani 1 1 d . . . D 1
H6DA H -0.051276 0.325307 0.349949 0.039 Uiso 1 1 calc R U . D 1
H6DB H 0.021297 0.326156 0.312998 0.039 Uiso 1 1 calc R U . D 1
C7D C 0.0179(2) 0.25871(18) 0.38355(19) 0.0354(10) Uani 1 1 d . . . D 1
H7DA H -0.016287 0.227778 0.397813 0.042 Uiso 1 1 calc R U . D 1
H7DB H 0.059111 0.237066 0.366454 0.042 Uiso 1 1 calc R U . D 1
C8D C 0.0403(2) 0.2991(2) 0.4412(2) 0.0444(11) Uani 1 1 d . . . D 1
H8DA H 0.073067 0.330859 0.425965 0.053 Uiso 1 1 calc R U . D 1
H8DB H -0.001375 0.320088 0.458168 0.053 Uiso 1 1 calc R U . D 1
C9D C 0.0758(2) 0.2628(2) 0.4960(2) 0.0540(13) Uani 1 1 d . . . D 1
H9DA H 0.116982 0.241644 0.479512 0.081 Uiso 1 1 calc R U . D 1
H9DB H 0.042835 0.232837 0.512999 0.081 Uiso 1 1 calc R U . D 1
H9DC H 0.090067 0.290916 0.530186 0.081 Uiso 1 1 calc R U . D 1
C10D C 0.0053(2) 0.22342(19) 0.2406(2) 0.0406(11) Uani 1 1 d . . . D 1
H10C H -0.017550 0.202199 0.204126 0.049 Uiso 1 1 calc R U . D 1
H10D H 0.020725 0.191844 0.271532 0.049 Uiso 1 1 calc R U . D 1
C11D C 0.0706(2) 0.25720(19) 0.21554(19) 0.0379(10) Uani 1 1 d . . . D 1
H11C H 0.056221 0.288567 0.183914 0.045 Uiso 1 1 calc R U . D 1
H11D H 0.094770 0.277953 0.251535 0.045 Uiso 1 1 calc R U . D 1
C12D C 0.1206(2) 0.2111(2) 0.1838(2) 0.0519(13) Uani 1 1 d . . . D 1
H12C H 0.095177 0.189005 0.149436 0.062 Uiso 1 1 calc R U . D 1
H12D H 0.135850 0.180726 0.216169 0.062 Uiso 1 1 calc R U . D 1
C13D C 0.1865(2) 0.2424(2) 0.1547(2) 0.0519(12) Uani 1 1 d . . . D 1
H13D H 0.171980 0.270227 0.120355 0.078 Uiso 1 1 calc R U . D 1
H13E H 0.217642 0.211151 0.137351 0.078 Uiso 1 1 calc R U . D 1
H13F H 0.211103 0.265427 0.188225 0.078 Uiso 1 1 calc R U . D 1
O5 O 0.01291(14) 0.46140(16) 0.33504(14) 0.0482(8) Uani 1 1 d G . . . .
H5C H 0.047317 0.454176 0.309360 0.072 Uiso 1 1 d G U . . .
H5D H 0.026885 0.492045 0.358037 0.072 Uiso 1 1 d G U . . .
O12 O 0.08254(18) 0.39908(17) 0.12204(16) 0.0743(11) Uani 1 1 d . . . . .
O2 O 0.51227(16) 0.43966(13) 0.89360(14) 0.0447(8) Uani 1 1 d G . . . .
H2C H 0.513911 0.479107 0.889999 0.067 Uiso 1 1 d G U . . .
H2D H 0.485168 0.424802 0.863976 0.067 Uiso 1 1 d G U . . .
O1 O 0.39875(14) 0.47536(14) 0.49319(14) 0.0407(7) Uani 1 1 d G . . . .
H1A H 0.379911 0.454126 0.523514 0.061 Uiso 1 1 d G U . . .
H1B H 0.439621 0.459193 0.488195 0.061 Uiso 1 1 d G U . . .
O4 O 0.47213(18) 0.57553(13) 0.55116(14) 0.0473(8) Uani 1 1 d G . . . .
H4A H 0.473604 0.574669 0.592625 0.071 Uiso 1 1 d G U . . .
H4B H 0.445215 0.546588 0.537085 0.071 Uiso 1 1 d G U . . .
O6 O -0.06834(15) 0.54260(15) 0.26542(15) 0.0487(8) Uani 1 1 d G . . . .
H6C H -0.105711 0.557490 0.282713 0.073 Uiso 1 1 d G U . . .
H6D H -0.052463 0.568241 0.237379 0.073 Uiso 1 1 d G U . . .
O11 O 0.11219(15) 0.42248(17) 0.25024(16) 0.0685(11) Uani 1 1 d . . . . .
O14 O -0.0181(3) 0.4804(3) 0.0685(2) 0.1238(18) Uani 1 1 d G . . E 1
H14C H -0.025820 0.492183 0.107597 0.186 Uiso 1 1 d G U . E 1
H14D H -0.022109 0.441035 0.066147 0.186 Uiso 1 1 d G U . E 1
O13 O -0.11622(19) 0.4524(2) 0.1712(2) 0.0777(11) Uani 1 1 d G . . . .
H13G H -0.106836 0.473490 0.205373 0.116 Uiso 1 1 d G U . . .
H13H H -0.161408 0.449629 0.170477 0.116 Uiso 1 1 d G U . . .
O3 O 0.85946(15) 0.45342(13) -0.19590(14) 0.0431(7) Uani 1 1 d G . . . .
H3C H 0.824164 0.454022 -0.170056 0.065 Uiso 1 1 d G U . . .
H3D H 0.863140 0.490883 -0.208983 0.065 Uiso 1 1 d G U . . .
O9 O 0.46786(17) 0.42758(17) 1.02523(15) 0.0591(9) Uani 1 1 d G . . . .
H9A H 0.505347 0.428481 1.048789 0.089 Uiso 1 1 d G U . . .
H9B H 0.432069 0.437344 1.048352 0.089 Uiso 1 1 d G U . . .
O7 O 0.95045(15) 0.36914(17) -0.39845(14) 0.0513(8) Uani 1 1 d G . . . .
H7A H 0.922148 0.383318 -0.369883 0.077 Uiso 1 1 d G U . . .
H7B H 0.929929 0.376985 -0.434792 0.077 Uiso 1 1 d G U . . .
O8 O 0.83684(16) 0.38737(18) -0.31163(14) 0.0572(9) Uani 1 1 d G . . . .
H8A H 0.843136 0.404301 -0.274440 0.086 Uiso 1 1 d G U . . .
H8B H 0.792947 0.393129 -0.320292 0.086 Uiso 1 1 d G U . . .
O10 O 0.99459(16) 0.41060(17) -0.15730(17) 0.0493(10) Uani 0.894(4) 1 d G . P F
1
H10E H 0.991395 0.423072 -0.117991 0.074 Uiso 0.894(4) 1 d G U P F 1
H10F H 0.955633 0.421848 -0.175214 0.074 Uiso 0.894(4) 1 d G U P F 1
C15E C -0.0791(2) 0.3136(2) 0.2271(2) 0.0472(12) Uani 1 1 d . U . D 1
H15C H -0.113796 0.338232 0.250690 0.057 Uiso 1 1 calc R U . D 1
H15D H -0.040464 0.341200 0.215194 0.057 Uiso 1 1 calc R U . D 1
C16E C -0.1142(3) 0.2901(3) 0.1648(2) 0.0747(17) Uani 1 1 d . U . D 1
H16C H -0.124219 0.246081 0.170317 0.090 Uiso 1 1 calc R U . D 1
H16D H -0.159670 0.311171 0.159732 0.090 Uiso 1 1 calc R U . D 1
C17E C -0.0769(6) 0.2973(5) 0.1071(4) 0.065(3) Uani 0.723(16) 1 d . U P D 1
H17D H -0.037667 0.267880 0.106749 0.078 Uiso 0.723(16) 1 calc R U P D 1
H17E H -0.056818 0.338918 0.105953 0.078 Uiso 0.723(16) 1 calc R U P D 1
C18E C -0.1246(3) 0.2870(3) 0.0434(2) 0.0683(15) Uani 1 1 d . U . D 1
H18A H -0.094602 0.285333 0.005686 0.102 Uiso 1 1 calc R U . D 1
H18B H -0.157754 0.320803 0.038817 0.102 Uiso 1 1 calc R U . D 1
H18C H -0.150372 0.248496 0.047204 0.102 Uiso 1 1 calc R U . D 1
C3 C -0.1171(12) 0.3263(9) 0.1062(7) 0.035(5) Uani 0.277(16) 1 d D U P D 2
H3E H -0.157(4) 0.353(4) 0.115(6) 0.042 Uiso 0.277(16) 1 d D U P D 2
H3F H -0.087(5) 0.345(5) 0.074(5) 0.042 Uiso 0.277(16) 1 d D U P D 2
O15 O 0.9855(13) 0.4406(13) -0.0411(13) 0.0493(10) Uani 0.106(4) 1 d . . P F 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2B N1B C6B 115.7(3) . . ?
N1B C2B H2B 117.8 . . ?
N1B C2B C3B 124.4(4) . . ?
C3B C2B H2B 117.8 . . ?
C2B C3B H3B 120.3 . . ?
C2B C3B C4B 119.3(3) . . ?
C4B C3B H3B 120.3 . . ?
C3B C4B C5B 117.0(3) . . ?
C3B C4B C7B 121.9(3) . . ?
C5B C4B C7B 121.0(3) . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B C4B 119.5(3) . . ?
C6B C5B H5B 120.3 . . ?
N1B C6B C5B 124.1(4) . . ?
N1B C6B H6B 118.0 . . ?
C5B C6B H6B 118.0 . . ?
N8B C7B C4B 115.4(3) . . ?
N8B C7B N18B 128.6(3) . . ?
N18B C7B C4B 115.9(3) . . ?
C7B N8B C9B 115.9(3) . . ?
N8B C9B C19B 119.8(3) . . ?
N10B C9B N8B 119.8(3) . . ?
N10B C9B C19B 120.4(3) . . ?
C11B N10B C9B 115.0(3) . . ?
N10B C11B C20B 115.4(3) . . ?
N12B C11B N10B 129.3(3) . . ?
N12B C11B C20B 115.3(3) . . ?
C11B N12B C13B 115.5(3) . . ?
N12B C13B C19B 119.6(3) . . ?
N14B C13B N12B 119.9(3) . . ?
N14B C13B C19B 120.5(3) . . ?
C15B N14B C13B 115.0(3) . . ?
N14B C15B N16B 129.5(3) . . ?
N14B C15B C26B 115.1(3) . . ?
N16B C15B C26B 115.4(3) . . ?
C15B N16B C17B 115.4(3) . . ?
N16B C17B N18B 120.3(3) . . ?
N16B C17B C19B 119.8(3) . . ?
N18B C17B C19B 119.9(3) . . ?
C7B N18B C17B 115.6(3) . . ?
C9B C19B C17B 120.1(3) . . ?
C13B C19B C9B 120.2(3) . . ?
C13B C19B C17B 119.7(3) . . ?
C21B C20B C11B 121.6(3) . . ?
C21B C20B C25B 117.6(3) . . ?
C25B C20B C11B 120.8(3) . . ?
C20B C21B H21B 120.4 . . ?
C20B C21B C22B 119.3(3) . . ?
C22B C21B H21B 120.4 . . ?
C21B C22B H22B 118.0 . . ?
N23B C22B C21B 124.0(3) . . ?
N23B C22B H22B 118.0 . . ?
C22B N23B C24B 115.9(3) . . ?
N23B C24B H24B 118.0 . . ?
N23B C24B C25B 124.0(4) . . ?
C25B C24B H24B 118.0 . . ?
C20B C25B C24B 119.2(3) . . ?
C20B C25B H25B 120.4 . . ?
C24B C25B H25B 120.4 . . ?
C27B C26B C15B 121.7(3) . . ?
C31B C26B C15B 120.6(3) . . ?
C31B C26B C27B 117.7(3) . . ?
C26B C27B H27B 120.2 . . ?
C28B C27B C26B 119.5(3) . . ?
C28B C27B H27B 120.2 . . ?
C27B C28B H28B 118.3 . . ?
N29B C28B C27B 123.4(4) . . ?
N29B C28B H28B 118.3 . . ?
C30B N29B C28B 116.5(3) . . ?
N29B C30B H30B 118.1 . . ?
N29B C30B C31B 123.9(3) . . ?
C31B C30B H30B 118.1 . . ?
C26B C31B C30B 119.0(3) . . ?
C26B C31B H31B 120.5 . . ?
C30B C31B H31B 120.5 . . ?
C2A N1A C6A 116.4(3) . . ?
N1A C2A H2A 118.2 . . ?
N1A C2A C3A 123.7(3) . . ?
C3A C2A H2A 118.2 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 119.9(3) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C7A 122.2(3) . . ?
C5A C4A C3A 116.5(3) . . ?
C5A C4A C7A 121.3(3) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A C4A 119.9(3) . . ?
C6A C5A H5A 120.1 . . ?
N1A C6A C5A 123.5(3) . . ?
N1A C6A H6A 118.2 . . ?
C5A C6A H6A 118.2 . . ?
N8A C7A C4A 116.2(3) . . ?
N8A C7A N18A 128.4(3) . . ?
N18A C7A C4A 115.4(3) . . ?
C7A N8A C9A 116.0(3) . . ?
N8A C9A N10A 120.7(3) . . ?
N8A C9A C19A 119.9(3) . . ?
N10A C9A C19A 119.4(3) . . ?
C11A N10A C9A 115.6(3) . . ?
N10A C11A C20A 115.4(3) . . ?
N12A C11A N10A 129.3(3) . . ?
N12A C11A C20A 115.3(3) . . ?
C11A N12A C13A 115.3(3) . . ?
N12A C13A N14A 120.1(3) . . ?
N12A C13A C19A 120.3(3) . . ?
N14A C13A C19A 119.6(3) . . ?
C15A N14A C13A 115.8(3) . . ?
N14A C15A N16A 128.9(3) . . ?
N14A C15A C26A 114.6(3) . . ?
N16A C15A C26A 116.5(3) . . ?
C15A N16A C17A 115.3(3) . . ?
N16A C17A N18A 119.8(3) . . ?
N16A C17A C19A 120.3(3) . . ?
N18A C17A C19A 119.9(3) . . ?
C7A N18A C17A 115.7(3) . . ?
C9A C19A C17A 119.9(3) . . ?
C13A C19A C9A 120.1(3) . . ?
C13A C19A C17A 120.0(3) . . ?
C21A C20A C11A 121.1(3) . . ?
C25A C20A C11A 120.9(3) . . ?
C25A C20A C21A 118.0(3) . . ?
C20A C21A H21A 120.8 . . ?
C20A C21A C22A 118.4(3) . . ?
C22A C21A H21A 120.8 . . ?
C21A C22A H22A 117.8 . . ?
N23A C22A C21A 124.3(4) . . ?
N23A C22A H22A 117.8 . . ?
C22A N23A C24A 116.5(3) . . ?
N23A C24A H24A 118.2 . . ?
N23A C24A C25A 123.6(4) . . ?
C25A C24A H24A 118.2 . . ?
C20A C25A C24A 119.2(4) . . ?
C20A C25A H25A 120.4 . . ?
C24A C25A H25A 120.4 . . ?
C27A C26A C15A 121.5(3) . . ?
C31A C26A C15A 121.1(3) . . ?
C31A C26A C27A 117.3(3) . . ?
C26A C27A H27A 120.4 . . ?
C28A C27A C26A 119.1(3) . . ?
C28A C27A H27A 120.4 . . ?
C27A C28A H28A 118.0 . . ?
N29A C28A C27A 124.1(3) . . ?
N29A C28A H28A 118.0 . . ?
C30A N29A C28A 116.3(3) . . ?
N29A C30A H30A 117.9 . . ?
N29A C30A C31A 124.3(3) . . ?
C31A C30A H30A 117.9 . . ?
C26A C31A H31A 120.6 . . ?
C30A C31A C26A 118.9(3) . . ?
C30A C31A H31A 120.6 . . ?
C6C N1C C2C 111.8(3) . . ?
C6C N1C C10C 109.4(3) . . ?
C6C N1C C14C 106.7(3) . . ?
C10C N1C C2C 106.9(3) . . ?
C14C N1C C2C 109.8(3) . . ?
C14C N1C C10C 112.3(3) . . ?
N1C C2C H2CA 108.5 . . ?
N1C C2C H2CB 108.5 . . ?
H2CA C2C H2CB 107.5 . . ?
C3C C2C N1C 115.2(3) . . ?
C3C C2C H2CA 108.5 . . ?
C3C C2C H2CB 108.5 . . ?
C2C C3C H3CA 109.6 . . ?
C2C C3C H3CB 109.6 . . ?
C2C C3C C4C 110.3(3) . . ?
H3CA C3C H3CB 108.1 . . ?
C4C C3C H3CA 109.6 . . ?
C4C C3C H3CB 109.6 . . ?
C3C C4C H4CA 108.9 . . ?
C3C C4C H4CB 108.9 . . ?
H4CA C4C H4CB 107.7 . . ?
C5C C4C C3C 113.5(3) . . ?
C5C C4C H4CA 108.9 . . ?
C5C C4C H4CB 108.9 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
N1C C6C H6CA 108.1 . . ?
N1C C6C H6CB 108.1 . . ?
N1C C6C C7C 116.8(3) . . ?
H6CA C6C H6CB 107.3 . . ?
C7C C6C H6CA 108.1 . . ?
C7C C6C H6CB 108.1 . . ?
C6C C7C H7CA 108.0 . . ?
C6C C7C H7CB 108.0 . . ?
H7CA C7C H7CB 107.3 . . ?
C8C C7C C6C 117.0(3) . . ?
C8C C7C H7CA 108.0 . . ?
C8C C7C H7CB 108.0 . . ?
C7C C8C H8CA 109.3 . . ?
C7C C8C H8CB 109.3 . . ?
C7C C8C C9C 111.4(3) . . ?
H8CA C8C H8CB 108.0 . . ?
C9C C8C H8CA 109.3 . . ?
C9C C8C H8CB 109.3 . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
C8C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
N1C C10C H10A 107.5 . . ?
N1C C10C H10B 107.5 . . ?
H10A C10C H10B 107.0 . . ?
C11C C10C N1C 119.3(3) . . ?
C11C C10C H10A 107.5 . . ?
C11C C10C H10B 107.5 . . ?
C10C C11C H11A 107.7 . . ?
C10C C11C H11B 107.7 . . ?
H11A C11C H11B 107.1 . . ?
C12C C11C C10C 118.6(3) . . ?
C12C C11C H11A 107.7 . . ?
C12C C11C H11B 107.7 . . ?
C11C C12C H12A 109.2 . . ?
C11C C12C H12B 109.2 . . ?
C11C C12C C13C 111.9(3) . . ?
H12A C12C H12B 107.9 . . ?
C13C C12C H12A 109.2 . . ?
C13C C12C H12B 109.2 . . ?
C12C C13C H13A 109.5 . . ?
C12C C13C H13B 109.5 . . ?
C12C C13C H13C 109.5 . . ?
H13A C13C H13B 109.5 . . ?
H13A C13C H13C 109.5 . . ?
H13B C13C H13C 109.5 . . ?
N1C C14C H14A 108.3 . . ?
N1C C14C H14B 108.3 . . ?
H14A C14C H14B 107.4 . . ?
C15C C14C N1C 115.7(3) . . ?
C15C C14C H14A 108.3 . . ?
C15C C14C H14B 108.3 . . ?
C14C C15C H15A 109.7 . . ?
C14C C15C H15B 109.7 . . ?
H15A C15C H15B 108.2 . . ?
C16C C15C C14C 109.7(3) . . ?
C16C C15C H15A 109.7 . . ?
C16C C15C H15B 109.7 . . ?
C15C C16C H16A 109.1 . . ?
C15C C16C H16B 109.1 . . ?
C15C C16C C17C 112.7(3) . . ?
H16A C16C H16B 107.8 . . ?
C17C C16C H16A 109.1 . . ?
C17C C16C H16B 109.1 . . ?
C16C C17C H17A 109.5 . . ?
C16C C17C H17B 109.5 . . ?
C16C C17C H17C 109.5 . . ?
H17A C17C H17B 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
C2D N1D C15E 111.4(3) . . ?
C6D N1D C2D 110.6(3) . . ?
C6D N1D C15E 106.6(3) . . ?
C10D N1D C2D 106.5(3) . . ?
C10D N1D C6D 109.8(3) . . ?
C10D N1D C15E 111.9(3) . . ?
N1D C2D H2DA 108.2 . . ?
N1D C2D H2DB 108.2 . . ?
H2DA C2D H2DB 107.4 . . ?
C3D C2D N1D 116.3(3) . . ?
C3D C2D H2DA 108.2 . . ?
C3D C2D H2DB 108.2 . . ?
C2D C3D H3DA 109.7 . . ?
C2D C3D H3DB 109.7 . . ?
C2D C3D C4D 109.7(3) . . ?
H3DA C3D H3DB 108.2 . . ?
C4D C3D H3DA 109.7 . . ?
C4D C3D H3DB 109.7 . . ?
C3D C4D H4DA 108.9 . . ?
C3D C4D H4DB 108.8 . . ?
H4DA C4D H4DB 107.7 . . ?
C5D C4D C3D 113.6(4) . . ?
C5D C4D H4DA 108.9 . . ?
C5D C4D H4DB 108.9 . . ?
C4D C5D H5DA 109.5 . . ?
C4D C5D H5DB 109.5 . . ?
C4D C5D H5DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
N1D C6D H6DA 108.3 . . ?
N1D C6D H6DB 108.3 . . ?
N1D C6D C7D 116.0(3) . . ?
H6DA C6D H6DB 107.4 . . ?
C7D C6D H6DA 108.3 . . ?
C7D C6D H6DB 108.3 . . ?
C6D C7D H7DA 109.7 . . ?
C6D C7D H7DB 109.7 . . ?
H7DA C7D H7DB 108.2 . . ?
C8D C7D C6D 109.9(3) . . ?
C8D C7D H7DA 109.7 . . ?
C8D C7D H7DB 109.7 . . ?
C7D C8D H8DA 108.9 . . ?
C7D C8D H8DB 108.9 . . ?
H8DA C8D H8DB 107.7 . . ?
C9D C8D C7D 113.4(3) . . ?
C9D C8D H8DA 108.9 . . ?
C9D C8D H8DB 108.9 . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
N1D C10D H10C 108.5 . . ?
N1D C10D H10D 108.5 . . ?
N1D C10D C11D 115.2(3) . . ?
H10C C10D H10D 107.5 . . ?
C11D C10D H10C 108.5 . . ?
C11D C10D H10D 108.5 . . ?
C10D C11D H11C 109.7 . . ?
C10D C11D H11D 109.7 . . ?
H11C C11D H11D 108.2 . . ?
C12D C11D C10D 109.8(3) . . ?
C12D C11D H11C 109.7 . . ?
C12D C11D H11D 109.7 . . ?
C11D C12D H12C 109.1 . . ?
C11D C12D H12D 109.1 . . ?
C11D C12D C13D 112.7(4) . . ?
H12C C12D H12D 107.8 . . ?
C13D C12D H12C 109.1 . . ?
C13D C12D H12D 109.1 . . ?
C12D C13D H13D 109.5 . . ?
C12D C13D H13E 109.5 . . ?
C12D C13D H13F 109.5 . . ?
H13D C13D H13E 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
H5C O5 H5D 104.5 . . ?
H2C O2 H2D 109.5 . . ?
H1A O1 H1B 104.5 . . ?
H4A O4 H4B 109.7 . . ?
H6C O6 H6D 109.4 . . ?
H14C O14 H14D 109.5 . . ?
H13G O13 H13H 104.5 . . ?
H3C O3 H3D 104.3 . . ?
H9A O9 H9B 109.4 . . ?
H7A O7 H7B 104.4 . . ?
H8A O8 H8B 104.5 . . ?
H10E O10 H10F 104.5 . . ?
N1D C15E H15C 108.2 . . ?
N1D C15E H15D 108.2 . . ?
H15C C15E H15D 107.3 . . ?
C16E C15E N1D 116.5(4) . . ?
C16E C15E H15C 108.2 . . ?
C16E C15E H15D 108.2 . . ?
C15E C16E H16C 108.0 . . ?
C15E C16E H16D 108.0 . . ?
H16C C16E H16D 107.2 . . ?
C17E C16E C15E 117.4(5) . . ?
C17E C16E H16C 108.0 . . ?
C17E C16E H16D 108.0 . . ?
C16E C17E H17D 108.9 . . ?
C16E C17E H17E 108.9 . . ?
C16E C17E C18E 113.4(6) . . ?
H17D C17E H17E 107.7 . . ?
C18E C17E H17D 108.9 . . ?
C18E C17E H17E 108.9 . . ?
C17E C18E H18A 109.5 . . ?
C17E C18E H18B 109.5 . . ?
C17E C18E H18C 109.5 . . ?
H18A C18E H18B 109.5 . . ?
H18A C18E H18C 109.5 . . ?
H18B C18E H18C 109.5 . . ?
H3E C3 H3F 110(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1B C2B 1.341(5) . ?
N1B C6B 1.344(5) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.375(5) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.388(5) . ?
C4B C5B 1.395(5) . ?
C4B C7B 1.483(5) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.372(5) . ?
C6B H6B 0.9300 . ?
C7B N8B 1.346(4) . ?
C7B N18B 1.349(4) . ?
N8B C9B 1.358(4) . ?
C9B N10B 1.352(4) . ?
C9B C19B 1.401(5) . ?
N10B C11B 1.351(4) . ?
C11B N12B 1.339(4) . ?
C11B C20B 1.502(5) . ?
N12B C13B 1.365(4) . ?
C13B N14B 1.355(4) . ?
C13B C19B 1.399(5) . ?
N14B C15B 1.339(4) . ?
C15B N16B 1.344(4) . ?
C15B C26B 1.492(5) . ?
N16B C17B 1.353(4) . ?
C17B N18B 1.357(4) . ?
C17B C19B 1.407(5) . ?
C20B C21B 1.377(5) . ?
C20B C25B 1.380(5) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.387(5) . ?
C22B H22B 0.9300 . ?
C22B N23B 1.332(5) . ?
N23B C24B 1.340(5) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.382(5) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.386(5) . ?
C26B C31B 1.385(5) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.383(5) . ?
C28B H28B 0.9300 . ?
C28B N29B 1.345(4) . ?
N29B C30B 1.336(4) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.389(5) . ?
C31B H31B 0.9300 . ?
N1A C2A 1.340(4) . ?
N1A C6A 1.347(4) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.374(5) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.400(5) . ?
C4A C5A 1.389(5) . ?
C4A C7A 1.476(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.380(5) . ?
C6A H6A 0.9300 . ?
C7A N8A 1.345(4) . ?
C7A N18A 1.353(4) . ?
N8A C9A 1.353(4) . ?
C9A N10A 1.355(4) . ?
C9A C19A 1.407(4) . ?
N10A C11A 1.343(4) . ?
C11A N12A 1.342(4) . ?
C11A C20A 1.491(5) . ?
N12A C13A 1.345(4) . ?
C13A N14A 1.363(4) . ?
C13A C19A 1.398(4) . ?
N14A C15A 1.345(4) . ?
C15A N16A 1.349(4) . ?
C15A C26A 1.498(5) . ?
N16A C17A 1.353(4) . ?
C17A N18A 1.356(4) . ?
C17A C19A 1.407(5) . ?
C20A C21A 1.389(5) . ?
C20A C25A 1.385(5) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.391(5) . ?
C22A H22A 0.9300 . ?
C22A N23A 1.334(4) . ?
N23A C24A 1.337(5) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.389(5) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.397(5) . ?
C26A C31A 1.394(5) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.378(5) . ?
C28A H28A 0.9300 . ?
C28A N29A 1.339(4) . ?
N29A C30A 1.337(4) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.382(5) . ?
C31A H31A 0.9300 . ?
N1C C2C 1.528(4) . ?
N1C C6C 1.520(4) . ?
N1C C10C 1.526(4) . ?
N1C C14C 1.524(4) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2C C3C 1.517(5) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3C C4C 1.521(5) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4C C5C 1.520(5) . ?
C5C H5CA 0.9600 . ?
C5C H5CB 0.9600 . ?
C5C H5CC 0.9600 . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C6C C7C 1.540(5) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C7C C8C 1.509(5) . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
C8C C9C 1.523(5) . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C10C H10A 0.9700 . ?
C10C H10B 0.9700 . ?
C10C C11C 1.521(5) . ?
C11C H11A 0.9700 . ?
C11C H11B 0.9700 . ?
C11C C12C 1.520(5) . ?
C12C H12A 0.9700 . ?
C12C H12B 0.9700 . ?
C12C C13C 1.529(5) . ?
C13C H13A 0.9600 . ?
C13C H13B 0.9600 . ?
C13C H13C 0.9600 . ?
C14C H14A 0.9700 . ?
C14C H14B 0.9700 . ?
C14C C15C 1.521(5) . ?
C15C H15A 0.9700 . ?
C15C H15B 0.9700 . ?
C15C C16C 1.516(5) . ?
C16C H16A 0.9700 . ?
C16C H16B 0.9700 . ?
C16C C17C 1.519(5) . ?
C17C H17A 0.9600 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
N1D C2D 1.517(5) . ?
N1D C6D 1.516(4) . ?
N1D C10D 1.515(5) . ?
N1D C15E 1.520(5) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C2D C3D 1.516(5) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C3D C4D 1.524(5) . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
C4D C5D 1.515(6) . ?
C5D H5DA 0.9600 . ?
C5D H5DB 0.9600 . ?
C5D H5DC 0.9600 . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C6D C7D 1.522(5) . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C7D C8D 1.520(5) . ?
C8D H8DA 0.9700 . ?
C8D H8DB 0.9700 . ?
C8D C9D 1.515(5) . ?
C9D H9DA 0.9600 . ?
C9D H9DB 0.9600 . ?
C9D H9DC 0.9600 . ?
C10D H10C 0.9700 . ?
C10D H10D 0.9700 . ?
C10D C11D 1.517(5) . ?
C11D H11C 0.9700 . ?
C11D H11D 0.9700 . ?
C11D C12D 1.515(6) . ?
C12D H12C 0.9700 . ?
C12D H12D 0.9700 . ?
C12D C13D 1.531(6) . ?
C13D H13D 0.9600 . ?
C13D H13E 0.9600 . ?
C13D H13F 0.9600 . ?
O5 H5C 0.8503 . ?
O5 H5D 0.8488 . ?
O2 H2C 0.8507 . ?
O2 H2D 0.8495 . ?
O1 H1A 0.8494 . ?
O1 H1B 0.8488 . ?
O4 H4A 0.8486 . ?
O4 H4B 0.8493 . ?
O6 H6C 0.8505 . ?
O6 H6D 0.8507 . ?
O14 H14C 0.8515 . ?
O14 H14D 0.8498 . ?
O13 H13G 0.8502 . ?
O13 H13H 0.8499 . ?
O3 H3C 0.8512 . ?
O3 H3D 0.8505 . ?
O9 H9A 0.8492 . ?
O9 H9B 0.8510 . ?
O7 H7A 0.8496 . ?
O7 H7B 0.8508 . ?
O8 H8A 0.8503 . ?
O8 H8B 0.8498 . ?
O10 H10E 0.8500 . ?
O10 H10F 0.8497 . ?
C15E H15C 0.9700 . ?
C15E H15D 0.9700 . ?
C15E C16E 1.516(6) . ?
C16E H16C 0.9700 . ?
C16E H16D 0.9700 . ?
C16E C17E 1.385(8) . ?
C17E H17D 0.9700 . ?
C17E H17E 0.9700 . ?
C17E C18E 1.591(9) . ?
C18E H18A 0.9600 . ?
C18E H18B 0.9600 . ?
C18E H18C 0.9600 . ?
C3 H3E 0.97(2) . ?
C3 H3F 0.96(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1B C2B C3B C4B -0.5(6) . . . . ?
C2B N1B C6B C5B -1.4(5) . . . . ?
C2B C3B C4B C5B -0.6(5) . . . . ?
C2B C3B C4B C7B 178.4(3) . . . . ?
C3B C4B C5B C6B 0.6(5) . . . . ?
C3B C4B C7B N8B 3.6(5) . . . . ?
C3B C4B C7B N18B -175.9(3) . . . . ?
C4B C5B C6B N1B 0.4(6) . . . . ?
C4B C7B N8B C9B -178.8(3) . . . . ?
C4B C7B N18B C17B 178.9(3) . . . . ?
C5B C4B C7B N8B -177.4(3) . . . . ?
C5B C4B C7B N18B 3.1(5) . . . . ?
C6B N1B C2B C3B 1.4(6) . . . . ?
C7B C4B C5B C6B -178.4(3) . . . . ?
C7B N8B C9B N10B 178.8(3) . . . . ?
C7B N8B C9B C19B -0.7(5) . . . . ?
N8B C7B N18B C17B -0.5(5) . . . . ?
N8B C9B N10B C11B 178.6(3) . . . . ?
N8B C9B C19B C13B -179.8(3) . . . . ?
N8B C9B C19B C17B 0.8(5) . . . . ?
C9B N10B C11B N12B 1.8(5) . . . . ?
C9B N10B C11B C20B -179.0(3) . . . . ?
N10B C9B C19B C13B 0.7(5) . . . . ?
N10B C9B C19B C17B -178.6(3) . . . . ?
N10B C11B N12B C13B -0.3(5) . . . . ?
N10B C11B C20B C21B -1.7(5) . . . . ?
N10B C11B C20B C25B 176.6(3) . . . . ?
C11B N12B C13B N14B 177.8(3) . . . . ?
C11B N12B C13B C19B -1.1(5) . . . . ?
C11B C20B C21B C22B 178.6(3) . . . . ?
C11B C20B C25B C24B -178.1(3) . . . . ?
N12B C11B C20B C21B 177.6(3) . . . . ?
N12B C11B C20B C25B -4.1(5) . . . . ?
N12B C13B N14B C15B 179.9(3) . . . . ?
N12B C13B C19B C9B 0.9(5) . . . . ?
N12B C13B C19B C17B -179.8(3) . . . . ?
C13B N14B C15B N16B 0.0(5) . . . . ?
C13B N14B C15B C26B 178.5(3) . . . . ?
N14B C13B C19B C9B -178.0(3) . . . . ?
N14B C13B C19B C17B 1.3(5) . . . . ?
N14B C15B N16B C17B 1.0(5) . . . . ?
N14B C15B C26B C27B -163.8(3) . . . . ?
N14B C15B C26B C31B 14.7(5) . . . . ?
C15B N16B C17B N18B 179.0(3) . . . . ?
C15B N16B C17B C19B -0.8(5) . . . . ?
C15B C26B C27B C28B 176.1(3) . . . . ?
C15B C26B C31B C30B -176.9(3) . . . . ?
N16B C15B C26B C27B 14.9(5) . . . . ?
N16B C15B C26B C31B -166.6(3) . . . . ?
N16B C17B N18B C7B -179.3(3) . . . . ?
N16B C17B C19B C9B 179.1(3) . . . . ?
N16B C17B C19B C13B -0.3(5) . . . . ?
N18B C7B N8B C9B 0.6(5) . . . . ?
N18B C17B C19B C9B -0.7(5) . . . . ?
N18B C17B C19B C13B 179.9(3) . . . . ?
C19B C9B N10B C11B -1.9(5) . . . . ?
C19B C13B N14B C15B -1.2(5) . . . . ?
C19B C17B N18B C7B 0.5(5) . . . . ?
C20B C11B N12B C13B -179.5(3) . . . . ?
C20B C21B C22B N23B -0.9(6) . . . . ?
C21B C20B C25B C24B 0.2(5) . . . . ?
C21B C22B N23B C24B 0.9(6) . . . . ?
C22B N23B C24B C25B -0.4(6) . . . . ?
N23B C24B C25B C20B -0.1(6) . . . . ?
C25B C20B C21B C22B 0.3(5) . . . . ?
C26B C15B N16B C17B -177.5(3) . . . . ?
C26B C27B C28B N29B 1.0(6) . . . . ?
C27B C26B C31B C30B 1.7(5) . . . . ?
C27B C28B N29B C30B 1.3(5) . . . . ?
C28B N29B C30B C31B -2.1(5) . . . . ?
N29B C30B C31B C26B 0.7(5) . . . . ?
C31B C26B C27B C28B -2.4(5) . . . . ?
N1A C2A C3A C4A 0.6(6) . . . . ?
C2A N1A C6A C5A -2.0(5) . . . . ?
C2A C3A C4A C5A -2.2(5) . . . . ?
C2A C3A C4A C7A 178.6(3) . . . . ?
C3A C4A C5A C6A 1.7(5) . . . . ?
C3A C4A C7A N8A 7.7(5) . . . . ?
C3A C4A C7A N18A -172.0(3) . . . . ?
C4A C5A C6A N1A 0.4(5) . . . . ?
C4A C7A N8A C9A 178.7(3) . . . . ?
C4A C7A N18A C17A -176.1(3) . . . . ?
C5A C4A C7A N8A -171.5(3) . . . . ?
C5A C4A C7A N18A 8.9(5) . . . . ?
C6A N1A C2A C3A 1.5(5) . . . . ?
C7A C4A C5A C6A -179.1(3) . . . . ?
C7A N8A C9A N10A 177.8(3) . . . . ?
C7A N8A C9A C19A -1.7(5) . . . . ?
N8A C7A N18A C17A 4.3(5) . . . . ?
N8A C9A N10A C11A 179.1(3) . . . . ?
N8A C9A C19A C13A -177.9(3) . . . . ?
N8A C9A C19A C17A 2.3(5) . . . . ?
C9A N10A C11A N12A 0.5(5) . . . . ?
C9A N10A C11A C20A 179.6(3) . . . . ?
N10A C9A C19A C13A 2.6(5) . . . . ?
N10A C9A C19A C17A -177.2(3) . . . . ?
N10A C11A N12A C13A -0.7(5) . . . . ?
N10A C11A C20A C21A 5.5(5) . . . . ?
N10A C11A C20A C25A -174.8(3) . . . . ?
C11A N12A C13A N14A -178.2(3) . . . . ?
C11A N12A C13A C19A 1.8(5) . . . . ?
C11A C20A C21A C22A 179.5(3) . . . . ?
C11A C20A C25A C24A -179.9(3) . . . . ?
N12A C11A C20A C21A -175.2(3) . . . . ?
N12A C11A C20A C25A 4.5(5) . . . . ?
N12A C13A N14A C15A -177.7(3) . . . . ?
N12A C13A C19A C9A -2.8(5) . . . . ?
N12A C13A C19A C17A 176.9(3) . . . . ?
C13A N14A C15A N16A 0.5(5) . . . . ?
C13A N14A C15A C26A -177.3(3) . . . . ?
N14A C13A C19A C9A 177.1(3) . . . . ?
N14A C13A C19A C17A -3.1(5) . . . . ?
N14A C15A N16A C17A -2.4(5) . . . . ?
N14A C15A C26A C27A 162.2(3) . . . . ?
N14A C15A C26A C31A -14.4(5) . . . . ?
C15A N16A C17A N18A -178.0(3) . . . . ?
C15A N16A C17A C19A 1.5(5) . . . . ?
C15A C26A C27A C28A -175.6(3) . . . . ?
C15A C26A C31A C30A 176.0(3) . . . . ?
N16A C15A C26A C27A -15.9(5) . . . . ?
N16A C15A C26A C31A 167.5(3) . . . . ?
N16A C17A N18A C7A 176.2(3) . . . . ?
N16A C17A C19A C9A -179.2(3) . . . . ?
N16A C17A C19A C13A 1.0(5) . . . . ?
N18A C7A N8A C9A -1.7(5) . . . . ?
N18A C17A C19A C9A 0.4(5) . . . . ?
N18A C17A C19A C13A -179.4(3) . . . . ?
C19A C9A N10A C11A -1.4(5) . . . . ?
C19A C13A N14A C15A 2.3(5) . . . . ?
C19A C17A N18A C7A -3.3(5) . . . . ?
C20A C11A N12A C13A -179.8(3) . . . . ?
C20A C21A C22A N23A 1.1(6) . . . . ?
C21A C20A C25A C24A -0.2(5) . . . . ?
C21A C22A N23A C24A -1.5(6) . . . . ?
C22A N23A C24A C25A 1.1(6) . . . . ?
N23A C24A C25A C20A -0.2(6) . . . . ?
C25A C20A C21A C22A -0.2(5) . . . . ?
C26A C15A N16A C17A 175.3(3) . . . . ?
C26A C27A C28A N29A -0.2(6) . . . . ?
C27A C26A C31A C30A -0.7(5) . . . . ?
C27A C28A N29A C30A -1.0(5) . . . . ?
C28A N29A C30A C31A 1.4(5) . . . . ?
N29A C30A C31A C26A -0.6(5) . . . . ?
C31A C26A C27A C28A 1.1(5) . . . . ?
N1C C2C C3C C4C 176.9(3) . . . . ?
N1C C6C C7C C8C 91.0(4) . . . . ?
N1C C10C C11C C12C 69.3(5) . . . . ?
N1C C14C C15C C16C -173.3(3) . . . . ?
C2C N1C C6C C7C -58.6(4) . . . . ?
C2C N1C C10C C11C 165.5(3) . . . . ?
C2C N1C C14C C15C 58.0(4) . . . . ?
C2C C3C C4C C5C -175.5(3) . . . . ?
C6C N1C C2C C3C -63.3(4) . . . . ?
C6C N1C C10C C11C 44.3(4) . . . . ?
C6C N1C C14C C15C 179.3(3) . . . . ?
C6C C7C C8C C9C 167.0(3) . . . . ?
C10C N1C C2C C3C 177.0(3) . . . . ?
C10C N1C C6C C7C 59.6(4) . . . . ?
C10C N1C C14C C15C -60.8(4) . . . . ?
C10C C11C C12C C13C 166.6(3) . . . . ?
C14C N1C C2C C3C 54.9(4) . . . . ?
C14C N1C C6C C7C -178.6(3) . . . . ?
C14C N1C C10C C11C -74.0(4) . . . . ?
C14C C15C C16C C17C -176.4(3) . . . . ?
N1D C2D C3D C4D -179.5(3) . . . . ?
N1D C6D C7D C8D -171.9(3) . . . . ?
N1D C10D C11D C12D -179.8(3) . . . . ?
N1D C15E C16E C17E -105.9(8) . . . . ?
C2D N1D C6D C7D 58.4(4) . . . . ?
C2D N1D C10D C11D -177.3(3) . . . . ?
C2D N1D C15E C16E -61.2(5) . . . . ?
C2D C3D C4D C5D 170.7(4) . . . . ?
C6D N1D C2D C3D 54.7(4) . . . . ?
C6D N1D C10D C11D -57.5(4) . . . . ?
C6D N1D C15E C16E 178.1(4) . . . . ?
C6D C7D C8D C9D -178.5(4) . . . . ?
C10D N1D C2D C3D 174.0(3) . . . . ?
C10D N1D C6D C7D -58.9(4) . . . . ?
C10D N1D C15E C16E 57.9(5) . . . . ?
C10D C11D C12D C13D 177.6(4) . . . . ?
C15E N1D C2D C3D -63.7(4) . . . . ?
C15E N1D C6D C7D 179.7(3) . . . . ?
C15E N1D C10D C11D 60.8(4) . . . . ?
C15E C16E C17E C18E -165.8(6) . . . . ?
