#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:00:15 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301176 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/04/7160444.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_7160444
loop_
_publ_author_name
'Ozturk, Sena'
'Davis, Alexander R.'
'Seaton, Colin C.'
'Male, Louise'
'Pike, Sarah J.'
_publ_section_title
;
 Solvatomorphism of a 2,6-pyridyldicarboxamide-based foldamer.
;
_journal_issue                   23
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5590
_journal_page_last               5599
_journal_paper_doi               10.1039/d5ob00342c
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C31 H25 N9 O2'
_chemical_formula_sum            'C31 H25 N9 O2'
_chemical_formula_weight         555.60
_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             2023-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-02-25 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.7550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.57690(10)
_cell_length_b                   38.7107(2)
_cell_length_c                   12.34610(10)
_cell_measurement_reflns_used    44652
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      78.4200
_cell_measurement_theta_min      3.4130
_cell_volume                     5350.45(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.54a 64-bit (release 26-04-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  23.00   0.50    6.00    --  -49.13  95.00 115.00  204
  2  ω     -9.00  79.00   0.50    6.00    --   49.13 -95.00   5.00  176
  3  ω   -161.00 -83.00   0.50   24.00    --  -90.00 -95.00   5.00  156
  4  ω    -79.00 -18.00   0.50   24.00    --  -90.00  95.00 115.00  122
  5  ω     40.00 105.00   0.50   24.00    --  111.50 -95.00   5.00  130
  6  ω   -120.00 -94.00   0.50    6.00    --  -49.13 -57.00   0.00   52
  7  ω   -120.00 -94.00   0.50    6.00    --  -49.13 -57.00  30.00   52
  8  ω   -120.00 -94.00   0.50    6.00    --  -49.13 -57.00  90.00   52
  9  ω   -120.00 -94.00   0.50    6.00    --  -49.13 -57.00  60.00   52
 10  ω    -24.00  26.00   0.50    6.00    --   49.13 -19.00 -60.00  100
 11  ω     94.00 121.00   0.50    6.00    --   49.13  57.00-180.00   54
 12  ω     94.00 121.00   0.50    6.00    --   49.13  57.00 150.00   54
 13  ω    -48.00 -18.00   0.50   24.00    --  -90.00  38.00 -30.00   60
 14  ω   -161.00-102.00   0.50   24.00    --  -90.00 -99.00 -30.00  118
 15  ω    -48.00 -18.00   0.50   24.00    --  -90.00  38.00  60.00   60
 16  ω   -161.00-102.00   0.50   24.00    --  -90.00 -99.00 -60.00  118
 17  ω    -69.00 -18.00   0.50   24.00    --  -90.00  57.00 -60.00  102
 18  ω    -48.00 -18.00   0.50   24.00    --  -90.00  38.00 -60.00   60
 19  ω    -69.00 -18.00   0.50   24.00    --  -90.00  57.00-150.00  102
 20  ω   -161.00-105.00   0.50   24.00    --  -90.00 -77.00 -90.00  112
 21  ω     40.00  97.00   0.50   24.00    --  111.50 -77.00   0.00  114
 22  ω    102.00 178.00   0.50   24.00    --  111.50  19.00  30.00  152
 23  ω     40.00  97.00   0.50   24.00    --  111.50 -77.00  60.00  114
 24  ω     40.00  97.00   0.50   24.00    --  111.50 -77.00 150.00  114
 25  ω     40.00 106.00   0.50   24.00    --  111.50 -99.00  60.00  132
 26  ω    105.00 178.00   0.50   24.00    --  111.50  95.00 115.00  146
 27  ω   -121.00 -38.00   0.50    6.00    --  -49.13 -38.00-120.00  166
 28  ω   -121.00 -38.00   0.50    6.00    --  -49.13 -38.00 -30.00  166
 29  ω   -121.00 -38.00   0.50    6.00    --  -49.13 -38.00 150.00  166
 30  ω   -121.00 -38.00   0.50    6.00    --  -49.13 -38.00  30.00  166
 31  ω   -121.00 -38.00   0.50    6.00    --  -49.13 -38.00 -90.00  166
 32  ω   -121.00 -90.00   0.50    6.00    --  -49.13 -38.00-180.00   62
 33  ω   -121.00 -38.00   0.50    6.00    --  -49.13 -38.00  90.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0631731000
_diffrn_orient_matrix_UB_12      -0.0184713000
_diffrn_orient_matrix_UB_13      0.0794720000
_diffrn_orient_matrix_UB_21      0.0782896000
_diffrn_orient_matrix_UB_22      -0.0321744000
_diffrn_orient_matrix_UB_23      -0.0001324000
_diffrn_orient_matrix_UB_31      0.0939245000
_diffrn_orient_matrix_UB_32      0.0144034000
_diffrn_orient_matrix_UB_33      0.1016107000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            71800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.619
_diffrn_reflns_theta_min         3.875
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         10856
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²+1.7981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9720
_reflns_number_total             10856
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob00342c2.cif
_cod_data_source_block           1A_prime
_cod_depositor_comments
'Adding full bibliography for 7160437--7160444.cif.'
_cod_database_code               7160444
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.947
_shelx_estimated_absorpt_t_min   0.898
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N9-H9A = N9-H9B = N105-H10C = N105-H10B
 0.87 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C102(H102), C103(H103), C104(H104), C109(H109),
 C110(H110), C111(H111), C112(H112), C115(H115), C116(H116), C117(H117),
 C118(H118), C122(H122), C123(H123), C124(H124), C125(H125), C128(H128),
 C129(H129), C130(H130), C131(H131)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.349
_oxdiff_exptl_absorpt_empirical_full_min 0.771
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
C1 C 0.56398(11) 0.54586(3) 0.84768(11) 0.0292(3) Uani 1 1 d . . . . .
C2 C 0.55968(12) 0.50991(3) 0.85355(12) 0.0343(3) Uani 1 1 d . . . . .
H2 H 0.552107 0.498651 0.919771 0.041 Uiso 1 1 calc R U . . .
C3 C 0.56677(12) 0.49113(3) 0.76015(13) 0.0375(3) Uani 1 1 d . . . . .
H3 H 0.560549 0.466664 0.760197 0.045 Uiso 1 1 calc R U . . .
C4 C 0.58292(12) 0.50813(3) 0.66696(12) 0.0355(3) Uani 1 1 d . . . . .
H4 H 0.587868 0.495677 0.601987 0.043 Uiso 1 1 calc R U . . .
C5 C 0.59180(11) 0.54399(3) 0.67044(11) 0.0313(3) Uani 1 1 d . . . . .
C6 C 0.54421(11) 0.56724(3) 0.94360(11) 0.0296(3) Uani 1 1 d . . . . .
C7 C 0.47828(11) 0.62654(3) 0.97802(10) 0.0277(3) Uani 1 1 d . . . . .
C8 C 0.42463(11) 0.65610(3) 0.92000(10) 0.0276(2) Uani 1 1 d . . . . .
C9 C 0.38477(12) 0.68260(3) 0.97822(11) 0.0327(3) Uani 1 1 d . . . . .
H9 H 0.349321 0.702655 0.939233 0.039 Uiso 1 1 calc R U . . .
C10 C 0.39645(12) 0.67986(4) 1.09172(12) 0.0357(3) Uani 1 1 d . . . . .
H10 H 0.368719 0.697868 1.130930 0.043 Uiso 1 1 calc R U . . .
C11 C 0.44903(12) 0.65061(4) 1.14837(11) 0.0355(3) Uani 1 1 d . . . . .
H11 H 0.456818 0.648752 1.226625 0.043 Uiso 1 1 calc R U . . .
C12 C 0.49041(12) 0.62406(4) 1.09297(11) 0.0329(3) Uani 1 1 d . . . . .
H12 H 0.526807 0.604286 1.133111 0.039 Uiso 1 1 calc R U . . .
C13 C 0.35297(11) 0.68494(3) 0.63798(11) 0.0301(3) Uani 1 1 d . . . . .
C14 C 0.29732(11) 0.71540(3) 0.58533(11) 0.0333(3) Uani 1 1 d . . . . .
C15 C 0.28659(13) 0.71938(4) 0.47031(12) 0.0398(3) Uani 1 1 d . . . . .
H15 H 0.250115 0.739593 0.433159 0.048 Uiso 1 1 calc R U . . .
C16 C 0.32818(13) 0.69438(4) 0.41049(12) 0.0411(3) Uani 1 1 d . . . . .
H16 H 0.319338 0.697519 0.332490 0.049 Uiso 1 1 calc R U . . .
C17 C 0.38316(13) 0.66447(4) 0.46261(12) 0.0391(3) Uani 1 1 d . . . . .
H17 H 0.412068 0.647448 0.420678 0.047 Uiso 1 1 calc R U . . .
C18 C 0.39497(12) 0.65996(3) 0.57589(11) 0.0329(3) Uani 1 1 d . . . . .
H18 H 0.432054 0.639658 0.611911 0.039 Uiso 1 1 calc R U . . .
C19 C 0.61309(12) 0.56348(4) 0.57231(11) 0.0337(3) Uani 1 1 d . . . . .
C20 C 0.66761(11) 0.62283(4) 0.52617(11) 0.0337(3) Uani 1 1 d . . . . .
C21 C 0.68829(11) 0.65625(4) 0.57238(12) 0.0345(3) Uani 1 1 d . . . . .
C22 C 0.70937(13) 0.68360(4) 0.50651(13) 0.0423(3) Uani 1 1 d . . . . .
H22 H 0.721666 0.706209 0.537239 0.051 Uiso 1 1 calc R U . . .
C23 C 0.71246(14) 0.67803(5) 0.39711(14) 0.0489(4) Uani 1 1 d . . . . .
H23 H 0.726685 0.696712 0.352329 0.059 Uiso 1 1 calc R U . . .
C24 C 0.69470(13) 0.64503(5) 0.35283(13) 0.0472(4) Uani 1 1 d . . . . .
H24 H 0.698821 0.641229 0.277885 0.057 Uiso 1 1 calc R U . . .
C25 C 0.67103(12) 0.61737(4) 0.41540(12) 0.0406(3) Uani 1 1 d . . . . .
H25 H 0.657308 0.594984 0.383140 0.049 Uiso 1 1 calc R U . . .
C26 C 0.68187(12) 0.69430(4) 0.83155(13) 0.0379(3) Uani 1 1 d . . . . .
C27 C 0.62380(14) 0.72381(4) 0.86059(15) 0.0449(4) Uani 1 1 d . . . . .
C28 C 0.62877(15) 0.72895(4) 0.97360(15) 0.0503(4) Uani 1 1 d . . . . .
H28 H 0.588536 0.748150 0.995045 0.060 Uiso 1 1 calc R U . . .
C29 C 0.69102(15) 0.70663(5) 1.05454(15) 0.0520(4) Uani 1 1 d . . . . .
H29 H 0.693811 0.710796 1.130992 0.062 Uiso 1 1 calc R U . . .
C30 C 0.75004(15) 0.67799(4) 1.02571(14) 0.0488(4) Uani 1 1 d . . . . .
H30 H 0.793675 0.662853 1.081976 0.059 Uiso 1 1 calc R U . . .
C31 C 0.74409(13) 0.67199(4) 0.91444(13) 0.0417(3) Uani 1 1 d . . . . .
H31 H 0.782999 0.652352 0.894015 0.050 Uiso 1 1 calc R U . . .
C101 C 0.03138(11) 0.79553(3) 0.33064(10) 0.0275(3) Uani 1 1 d . . . . .
C102 C 0.00421(12) 0.76044(3) 0.32022(11) 0.0326(3) Uani 1 1 d . . . . .
H102 H 0.009833 0.746464 0.384617 0.039 Uiso 1 1 calc R U . . .
C103 C -0.03116(12) 0.74643(3) 0.21382(12) 0.0349(3) Uani 1 1 d . . . . .
H103 H -0.051913 0.722689 0.203846 0.042 Uiso 1 1 calc R U . . .
C104 C -0.03594(12) 0.76739(3) 0.12223(11) 0.0329(3) Uani 1 1 d . . . . .
H104 H -0.059545 0.758322 0.048374 0.039 Uiso 1 1 calc R U . . .
C105 C -0.00542(11) 0.80213(3) 0.14041(10) 0.0280(3) Uani 1 1 d . . . . .
C106 C 0.07127(11) 0.81140(3) 0.44531(10) 0.0278(3) Uani 1 1 d . . . . .
C107 C 0.14225(11) 0.86708(3) 0.53624(10) 0.0266(2) Uani 1 1 d . . . . .
C108 C 0.19248(11) 0.89856(3) 0.51413(10) 0.0267(2) Uani 1 1 d . . . . .
C109 C 0.24174(12) 0.92097(3) 0.60222(11) 0.0323(3) Uani 1 1 d . . . . .
H109 H 0.275772 0.942241 0.587569 0.039 Uiso 1 1 calc R U . . .
C110 C 0.24129(13) 0.91236(3) 0.71072(11) 0.0350(3) Uani 1 1 d . . . . .
H110 H 0.275339 0.927618 0.770604 0.042 Uiso 1 1 calc R U . . .
C111 C 0.19095(12) 0.88136(3) 0.73201(10) 0.0326(3) Uani 1 1 d . . . . .
H111 H 0.190831 0.875583 0.806769 0.039 Uiso 1 1 calc R U . . .
C112 C 0.14095(12) 0.85873(3) 0.64613(10) 0.0302(3) Uani 1 1 d . . . . .
H112 H 0.106020 0.837706 0.661673 0.036 Uiso 1 1 calc R U . . .
C113 C 0.24070(11) 0.93943(3) 0.27184(10) 0.0278(3) Uani 1 1 d . . . . .
C114 C 0.26541(11) 0.97393(3) 0.24761(11) 0.0302(3) Uani 1 1 d . . . . .
C115 C 0.27925(12) 0.98137(4) 0.13994(12) 0.0355(3) Uani 1 1 d . . . . .
H115 H 0.294934 1.004401 0.121247 0.043 Uiso 1 1 calc R U . . .
C116 C 0.27024(12) 0.95555(4) 0.06164(12) 0.0384(3) Uani 1 1 d . . . . .
H116 H 0.279279 0.961085 -0.010721 0.046 Uiso 1 1 calc R U . . .
C117 C 0.24814(12) 0.92149(4) 0.08633(11) 0.0370(3) Uani 1 1 d . . . . .
H117 H 0.243292 0.903865 0.031800 0.044 Uiso 1 1 calc R U . . .
C118 C 0.23338(11) 0.91363(3) 0.19088(11) 0.0316(3) Uani 1 1 d . . . . .
H118 H 0.218060 0.890442 0.208208 0.038 Uiso 1 1 calc R U . . .
C119 C -0.00696(11) 0.82527(3) 0.04186(10) 0.0286(3) Uani 1 1 d . . . . .
C120 C -0.03098(11) 0.88778(3) -0.00583(10) 0.0270(2) Uani 1 1 d . . . . .
C121 C -0.05734(11) 0.91951(3) 0.03832(10) 0.0264(2) Uani 1 1 d . . . . .
C122 C -0.07622(12) 0.94893(3) -0.02898(11) 0.0327(3) Uani 1 1 d . . . . .
H122 H -0.093733 0.970351 0.000849 0.039 Uiso 1 1 calc R U . . .
C123 C -0.06953(13) 0.94702(4) -0.13875(12) 0.0385(3) Uani 1 1 d . . . . .
H123 H -0.083189 0.967031 -0.184818 0.046 Uiso 1 1 calc R U . . .
C124 C -0.04273(13) 0.91572(4) -0.18164(11) 0.0380(3) Uani 1 1 d . . . . .
H124 H -0.037533 0.914592 -0.257121 0.046 Uiso 1 1 calc R U . . .
C125 C -0.02344(12) 0.88610(4) -0.11655(10) 0.0332(3) Uani 1 1 d . . . . .
H125 H -0.005263 0.864863 -0.147082 0.040 Uiso 1 1 calc R U . . .
C126 C -0.10168(10) 0.94632(3) 0.29977(10) 0.0262(2) Uani 1 1 d . . . . .
C127 C -0.11209(11) 0.97903(3) 0.34712(11) 0.0288(3) Uani 1 1 d . . . . .
C128 C -0.12954(12) 0.98014(3) 0.45552(11) 0.0323(3) Uani 1 1 d . . . . .
H128 H -0.135974 1.001844 0.489410 0.039 Uiso 1 1 calc R U . . .
C129 C -0.13748(12) 0.95014(3) 0.51344(10) 0.0322(3) Uani 1 1 d . . . . .
H129 H -0.149375 0.951455 0.586677 0.039 Uiso 1 1 calc R U . . .
C130 C -0.12824(12) 0.91781(3) 0.46579(11) 0.0329(3) Uani 1 1 d . . . . .
H130 H -0.134012 0.897269 0.506189 0.039 Uiso 1 1 calc R U . . .
C131 C -0.11066(11) 0.91605(3) 0.35958(10) 0.0299(3) Uani 1 1 d . . . . .
H131 H -0.104589 0.894167 0.326642 0.036 Uiso 1 1 calc R U . . .
N1 N 0.58024(9) 0.56276(3) 0.75855(9) 0.0280(2) Uani 1 1 d . . . . .
N2 N 0.51629(10) 0.60063(3) 0.91497(9) 0.0284(2) Uani 1 1 d . . . . .
H2A H 0.5120(15) 0.6058(4) 0.8430(15) 0.044(4) Uiso 1 1 d . . . . .
N3 N 0.41744(9) 0.65716(3) 0.80358(9) 0.0277(2) Uani 1 1 d . . . . .
N4 N 0.35994(9) 0.68277(3) 0.75345(9) 0.0294(2) Uani 1 1 d . . . . .
N5 N 0.26048(11) 0.74090(3) 0.64691(12) 0.0399(3) Uani 1 1 d . . . . .
H5A H 0.2032(18) 0.7559(5) 0.6097(16) 0.061(6) Uiso 1 1 d . . . . .
H5B H 0.2563(15) 0.7335(4) 0.7169(14) 0.042(4) Uiso 1 1 d . . . . .
N6 N 0.64276(10) 0.59698(3) 0.59612(10) 0.0323(2) Uani 1 1 d . . . . .
H6 H 0.6470(14) 0.6040(4) 0.6671(14) 0.039(4) Uiso 1 1 d . . . . .
N7 N 0.69073(10) 0.65963(3) 0.68718(10) 0.0341(2) Uani 1 1 d . . . . .
N8 N 0.67206(10) 0.69009(3) 0.71607(11) 0.0379(3) Uani 1 1 d . . . . .
N9 N 0.56395(14) 0.74649(4) 0.77898(16) 0.0575(4) Uani 1 1 d D . . . .
H9A H 0.512(2) 0.7612(6) 0.801(2) 0.108(9) Uiso 1 1 d D . . . .
H9B H 0.551(2) 0.7381(6) 0.7056(14) 0.082(7) Uiso 1 1 d D . . . .
N101 N 0.02585(9) 0.81632(3) 0.24262(8) 0.0260(2) Uani 1 1 d . . . . .
N102 N 0.09482(10) 0.84558(3) 0.44439(9) 0.0277(2) Uani 1 1 d . . . . .
H10A H 0.0941(14) 0.8541(4) 0.3795(13) 0.035(4) Uiso 1 1 d . . . . .
N103 N 0.19381(9) 0.90429(3) 0.40081(8) 0.0265(2) Uani 1 1 d . . . . .
N104 N 0.23115(9) 0.93383(3) 0.38210(9) 0.0279(2) Uani 1 1 d . . . . .
N105 N 0.27083(11) 0.99938(3) 0.32537(11) 0.0377(3) Uani 1 1 d D . . . .
H10B H 0.3186(17) 1.0188(5) 0.3202(17) 0.071(6) Uiso 1 1 d D . . . .
H10C H 0.2815(17) 0.9912(5) 0.3990(13) 0.061(5) Uiso 1 1 d D . . . .
N106 N -0.01420(10) 0.85926(3) 0.06596(9) 0.0276(2) Uani 1 1 d . . . . .
H106 H -0.0163(13) 0.8641(4) 0.1326(13) 0.032(4) Uiso 1 1 d . . . . .
N107 N -0.06713(9) 0.91830(3) 0.15049(8) 0.0259(2) Uani 1 1 d . . . . .
N108 N -0.08564(9) 0.94726(3) 0.19026(8) 0.0269(2) Uani 1 1 d . . . . .
N109 N -0.10661(12) 1.00859(3) 0.28826(11) 0.0385(3) Uani 1 1 d . . . . .
H10D H -0.0914(17) 1.0066(5) 0.2188(17) 0.061(6) Uiso 1 1 d . . . . .
H10E H -0.1000(17) 1.0281(5) 0.3231(16) 0.060(6) Uiso 1 1 d . . . . .
O1 O 0.54996(9) 0.55435(2) 1.03553(8) 0.0387(2) Uani 1 1 d . . . . .
O2 O 0.60425(10) 0.54940(3) 0.48138(9) 0.0470(3) Uani 1 1 d . . . . .
O101 O 0.08129(9) 0.79376(2) 0.52984(7) 0.0346(2) Uani 1 1 d . . . . .
O102 O -0.00313(9) 0.81325(2) -0.04882(8) 0.0373(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 2 7 0.0329
7 7 1 0.0483
7 4 -2 0.0439
5 -3 -7 0.0384
3 -6 -8 0.0400
-7 -4 3 0.0525
0 -25 1 0.0357
0 25 0 0.0377
-3 15 -4 0.0551
-4 5 -5 0.0643
-4 -11 -5 0.0699
1 -24 2 0.0450
4 -18 -5 0.0350
6 -13 -1 0.0481
4 21 -3 0.0358
5 19 0 0.0382
-1 5 -7 0.0507
-4 21 2 0.0478
7 -5 2 0.0560
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
C2 C1 C6 119.46(12) . . ?
N1 C1 C2 123.12(12) . . ?
N1 C1 C6 117.37(11) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.06(13) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.63(12) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.35(13) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C19 120.19(12) . . ?
N1 C5 C4 122.89(13) . . ?
N1 C5 C19 116.92(11) . . ?
N2 C6 C1 113.05(11) . . ?
O1 C6 C1 121.31(11) . . ?
O1 C6 N2 125.59(12) . . ?
C12 C7 C8 119.43(12) . . ?
C12 C7 N2 123.34(11) . . ?
N2 C7 C8 117.22(11) . . ?
C7 C8 N3 116.32(11) . . ?
C9 C8 C7 119.72(12) . . ?
C9 C8 N3 123.94(11) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.50(12) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.50(12) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.26(12) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.57(12) . . ?
C11 C12 H12 120.2 . . ?
C18 C13 C14 120.33(12) . . ?
C18 C13 N4 125.15(11) . . ?
N4 C13 C14 114.52(12) . . ?
C15 C14 C13 117.89(13) . . ?
N5 C14 C13 120.70(12) . . ?
N5 C14 C15 121.34(12) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.89(13) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.08(13) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.16(14) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.66(13) . . ?
C17 C18 H18 119.7 . . ?
N6 C19 C5 113.02(11) . . ?
O2 C19 C5 121.48(13) . . ?
O2 C19 N6 125.50(14) . . ?
C25 C20 C21 119.46(13) . . ?
C25 C20 N6 123.97(13) . . ?
N6 C20 C21 116.56(12) . . ?
C20 C21 N7 116.61(12) . . ?
C22 C21 C20 119.86(13) . . ?
C22 C21 N7 123.49(13) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.35(15) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.59(15) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.51(15) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 H25 120.4 . . ?
C24 C25 C20 119.20(15) . . ?
C24 C25 H25 120.4 . . ?
C31 C26 C27 120.28(14) . . ?
C31 C26 N8 124.40(13) . . ?
N8 C26 C27 115.32(13) . . ?
C28 C27 C26 117.79(15) . . ?
N9 C27 C26 120.64(16) . . ?
N9 C27 C28 121.58(15) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.10(15) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.87(16) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.01(16) . . ?
C31 C30 H30 120.5 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 120.92(14) . . ?
C30 C31 H31 119.5 . . ?
C102 C101 C106 119.55(11) . . ?
N101 C101 C102 123.19(12) . . ?
N101 C101 C106 117.25(10) . . ?
C101 C102 H102 120.8 . . ?
C103 C102 C101 118.37(12) . . ?
C103 C102 H102 120.8 . . ?
C102 C103 H103 120.4 . . ?
C104 C103 C102 119.18(12) . . ?
C104 C103 H103 120.4 . . ?
C103 C104 H104 120.7 . . ?
C103 C104 C105 118.64(12) . . ?
C105 C104 H104 120.7 . . ?
C104 C105 C119 119.53(11) . . ?
N101 C105 C104 122.95(12) . . ?
N101 C105 C119 117.52(11) . . ?
N102 C106 C101 113.96(10) . . ?
O101 C106 C101 120.84(11) . . ?
O101 C106 N102 125.19(12) . . ?
C112 C107 C108 119.70(11) . . ?
C112 C107 N102 123.31(11) . . ?
N102 C107 C108 116.98(11) . . ?
C107 C108 N103 115.79(10) . . ?
C109 C108 C107 119.65(11) . . ?
C109 C108 N103 124.48(11) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 C108 120.29(12) . . ?
C110 C109 H109 119.9 . . ?
C109 C110 H110 120.1 . . ?
C109 C110 C111 119.83(12) . . ?
C111 C110 H110 120.1 . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 121.07(12) . . ?
C112 C111 H111 119.5 . . ?
C107 C112 H112 120.3 . . ?
C111 C112 C107 119.45(12) . . ?
C111 C112 H112 120.3 . . ?
C118 C113 C114 120.09(12) . . ?
C118 C113 N104 125.03(11) . . ?
N104 C113 C114 114.80(11) . . ?
C115 C114 C113 118.08(12) . . ?
N105 C114 C113 120.54(12) . . ?
N105 C114 C115 121.32(12) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 C114 120.53(12) . . ?
C116 C115 H115 119.7 . . ?
C115 C116 H116 119.3 . . ?
C115 C116 C117 121.31(13) . . ?
C117 C116 H116 119.3 . . ?
C116 C117 H117 120.4 . . ?
C118 C117 C116 119.19(13) . . ?
C118 C117 H117 120.4 . . ?
C113 C118 H118 119.6 . . ?
C117 C118 C113 120.78(13) . . ?
C117 C118 H118 119.6 . . ?
N106 C119 C105 112.83(10) . . ?
O102 C119 C105 121.12(11) . . ?
O102 C119 N106 126.04(12) . . ?
C125 C120 C121 119.64(11) . . ?
C125 C120 N106 123.48(12) . . ?
N106 C120 C121 116.88(10) . . ?
C120 C121 N107 115.34(10) . . ?
C122 C121 C120 119.89(11) . . ?
C122 C121 N107 124.72(11) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 C121 120.18(13) . . ?
C123 C122 H122 119.9 . . ?
C122 C123 H123 120.2 . . ?
C122 C123 C124 119.69(12) . . ?
C124 C123 H123 120.2 . . ?
C123 C124 H124 119.3 . . ?
C125 C124 C123 121.31(12) . . ?
C125 C124 H124 119.3 . . ?
C120 C125 H125 120.4 . . ?
C124 C125 C120 119.29(13) . . ?
C124 C125 H125 120.4 . . ?
C131 C126 C127 120.35(11) . . ?
C131 C126 N108 124.84(11) . . ?
N108 C126 C127 114.78(11) . . ?
C128 C127 C126 118.03(11) . . ?
N109 C127 C126 120.70(12) . . ?
N109 C127 C128 121.27(12) . . ?
C127 C128 H128 119.6 . . ?
C129 C128 C127 120.88(12) . . ?
C129 C128 H128 119.6 . . ?
C128 C129 H129 119.6 . . ?
C128 C129 C130 120.87(12) . . ?
C130 C129 H129 119.6 . . ?
C129 C130 H130 120.3 . . ?
C131 C130 C129 119.33(12) . . ?
C131 C130 H130 120.3 . . ?
C126 C131 H131 119.7 . . ?
C130 C131 C126 120.53(12) . . ?
C130 C131 H131 119.7 . . ?
C1 N1 C5 117.83(11) . . ?
C6 N2 C7 128.46(11) . . ?
C6 N2 H2A 114.8(11) . . ?
C7 N2 H2A 116.2(11) . . ?
N4 N3 C8 113.97(10) . . ?
N3 N4 C13 115.41(11) . . ?
C14 N5 H5A 117.7(12) . . ?
C14 N5 H5B 112.9(10) . . ?
H5A N5 H5B 117.7(16) . . ?
C19 N6 C20 129.17(12) . . ?
C19 N6 H6 116.4(10) . . ?
C20 N6 H6 114.4(10) . . ?
N8 N7 C21 113.99(12) . . ?
N7 N8 C26 114.63(12) . . ?
C27 N9 H9A 114.9(17) . . ?
C27 N9 H9B 114.4(14) . . ?
H9A N9 H9B 123(2) . . ?
C105 N101 C101 117.63(10) . . ?
C106 N102 C107 127.81(11) . . ?
C106 N102 H10A 115.3(10) . . ?
C107 N102 H10A 115.6(10) . . ?
N104 N103 C108 114.28(10) . . ?
N103 N104 C113 115.46(10) . . ?
C114 N105 H10B 116.7(13) . . ?
C114 N105 H10C 114.0(12) . . ?
H10B N105 H10C 113.5(17) . . ?
C119 N106 C120 129.30(11) . . ?
C119 N106 H106 116.4(10) . . ?
C120 N106 H106 114.0(10) . . ?
N108 N107 C121 114.42(10) . . ?
N107 N108 C126 115.21(10) . . ?
C127 N109 H10D 118.1(12) . . ?
C127 N109 H10E 118.6(13) . . ?
H10D N109 H10E 121.5(18) . . ?
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
C1 C2 1.3952(18) . ?
C1 C6 1.5093(18) . ?
C1 N1 1.3341(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3916(19) . ?
C5 C19 1.500(2) . ?
C5 N1 1.3430(16) . ?
C6 N2 1.3572(16) . ?
C6 O1 1.2260(15) . ?
C7 C8 1.4078(17) . ?
C7 C12 1.3934(17) . ?
C7 N2 1.4070(16) . ?
C8 C9 1.3966(18) . ?
C8 N3 1.4189(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3771(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3860(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.4195(18) . ?
C13 C18 1.3961(19) . ?
C13 N4 1.4097(16) . ?
C14 C15 1.402(2) . ?
C14 N5 1.3781(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3812(19) . ?
C18 H18 0.9500 . ?
C19 N6 1.3544(17) . ?
C19 O2 1.2285(16) . ?
C20 C21 1.410(2) . ?
C20 C25 1.3943(19) . ?
C20 N6 1.3989(17) . ?
C21 C22 1.394(2) . ?
C21 N7 1.4164(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.417(2) . ?
C26 C31 1.392(2) . ?
C26 N8 1.4105(19) . ?
C27 C28 1.396(2) . ?
C27 N9 1.382(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(2) . ?
C31 H31 0.9500 . ?
C101 C102 1.3931(17) . ?
C101 C106 1.5040(17) . ?
C101 N101 1.3404(15) . ?
C102 H102 0.9500 . ?
C102 C103 1.3833(19) . ?
C103 H103 0.9500 . ?
C103 C104 1.3814(19) . ?
C104 H104 0.9500 . ?
C104 C105 1.3940(18) . ?
C105 C119 1.5073(17) . ?
C105 N101 1.3388(16) . ?
C106 N102 1.3514(16) . ?
C106 O101 1.2278(15) . ?
C107 C108 1.4068(17) . ?
C107 C112 1.3984(17) . ?
C107 N102 1.4010(16) . ?
C108 C109 1.3944(17) . ?
C108 N103 1.4204(15) . ?
C109 H109 0.9500 . ?
C109 C110 1.3817(18) . ?
C110 H110 0.9500 . ?
C110 C111 1.3882(19) . ?
C111 H111 0.9500 . ?
C111 C112 1.3833(18) . ?
C112 H112 0.9500 . ?
C113 C114 1.4135(17) . ?
C113 C118 1.4002(18) . ?
C113 N104 1.4103(16) . ?
C114 C115 1.4086(18) . ?
C114 N105 1.3659(18) . ?
C115 H115 0.9500 . ?
C115 C116 1.376(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.392(2) . ?
C117 H117 0.9500 . ?
C117 C118 1.3785(18) . ?
C118 H118 0.9500 . ?
C119 N106 1.3562(16) . ?
C119 O102 1.2236(15) . ?
C120 C121 1.4083(17) . ?
C120 C125 1.3933(17) . ?
C120 N106 1.3983(15) . ?
C121 C122 1.3938(17) . ?
C121 N107 1.4188(15) . ?
C122 H122 0.9500 . ?
C122 C123 1.3789(19) . ?
C123 H123 0.9500 . ?
C123 C124 1.389(2) . ?
C124 H124 0.9500 . ?
C124 C125 1.3851(19) . ?
C125 H125 0.9500 . ?
C126 C127 1.4127(17) . ?
C126 C131 1.4027(17) . ?
C126 N108 1.4112(15) . ?
C127 C128 1.4041(18) . ?
C127 N109 1.3659(17) . ?
C128 H128 0.9500 . ?
C128 C129 1.3790(19) . ?
C129 H129 0.9500 . ?
C129 C130 1.3985(18) . ?
C130 H130 0.9500 . ?
C130 C131 1.3790(17) . ?
C131 H131 0.9500 . ?
N2 H2A 0.900(17) . ?
N3 N4 1.2645(14) . ?
N5 H5A 0.91(2) . ?
N5 H5B 0.923(17) . ?
N6 H6 0.906(17) . ?
N7 N8 1.2664(16) . ?
N9 H9A 0.917(17) . ?
N9 H9B 0.938(16) . ?
N102 H10A 0.865(16) . ?
N103 N104 1.2643(14) . ?
N105 H10B 0.946(15) . ?
N105 H10C 0.940(14) . ?
N106 H106 0.850(15) . ?
N107 N108 1.2639(14) . ?
N109 H10D 0.92(2) . ?
N109 H10E 0.86(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A N1 0.900(17) 2.216(17) 2.6750(15) 111.1(13) . yes
N5 H5A O101 0.91(2) 2.10(2) 3.0086(15) 175.2(18) . yes
N6 H6 N7 0.906(17) 2.212(16) 2.6714(16) 110.8(12) . yes
N102 H10A N101 0.865(16) 2.223(15) 2.6670(14) 111.7(12) . yes
N105 H10B O1 0.946(15) 2.449(18) 3.1571(15) 131.6(16) 2_656 yes
N106 H106 N101 0.850(15) 2.272(15) 2.6870(14) 110.2(12) . yes
N106 H106 N107 0.850(15) 2.206(15) 2.6483(14) 112.3(12) . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 2.80(19) . . . . ?
C1 C6 N2 C7 171.56(11) . . . . ?
C2 C1 C6 N2 -161.94(11) . . . . ?
C2 C1 C6 O1 15.87(18) . . . . ?
C2 C1 N1 C5 0.63(18) . . . . ?
C2 C3 C4 C5 0.11(19) . . . . ?
C3 C4 C5 C19 178.16(12) . . . . ?
C3 C4 C5 N1 -2.93(19) . . . . ?
C4 C5 C19 N6 -167.80(12) . . . . ?
C4 C5 C19 O2 11.8(2) . . . . ?
C4 C5 N1 C1 2.55(18) . . . . ?
C5 C19 N6 C20 -179.31(12) . . . . ?
C6 C1 C2 C3 173.95(11) . . . . ?
C6 C1 N1 C5 -176.66(11) . . . . ?
C7 C8 C9 C10 -0.66(19) . . . . ?
C7 C8 N3 N4 174.47(11) . . . . ?
C8 C7 C12 C11 0.30(19) . . . . ?
C8 C7 N2 C6 -163.36(12) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C8 N3 N4 C13 178.89(10) . . . . ?
C9 C8 N3 N4 -7.10(17) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C7 -0.5(2) . . . . ?
C12 C7 C8 C9 0.29(18) . . . . ?
C12 C7 C8 N3 178.78(11) . . . . ?
C12 C7 N2 C6 16.1(2) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C14 C13 C18 C17 0.0(2) . . . . ?
C14 C13 N4 N3 -174.69(11) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 C18 0.4(2) . . . . ?
C16 C17 C18 C13 -0.2(2) . . . . ?
C18 C13 C14 C15 -0.11(19) . . . . ?
C18 C13 C14 N5 -177.04(12) . . . . ?
C18 C13 N4 N3 5.70(18) . . . . ?
C19 C5 N1 C1 -178.50(11) . . . . ?
C20 C21 C22 C23 -1.3(2) . . . . ?
C20 C21 N7 N8 -159.07(12) . . . . ?
C21 C20 C25 C24 0.0(2) . . . . ?
C21 C20 N6 C19 175.86(13) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C21 N7 N8 C26 -176.09(11) . . . . ?
C22 C21 N7 N8 23.37(18) . . . . ?
C22 C23 C24 C25 1.5(2) . . . . ?
C23 C24 C25 C20 -1.4(2) . . . . ?
C25 C20 C21 C22 1.36(19) . . . . ?
C25 C20 C21 N7 -176.29(12) . . . . ?
C25 C20 N6 C19 -3.2(2) . . . . ?
C26 C27 C28 C29 1.9(2) . . . . ?
C27 C26 C31 C30 0.3(2) . . . . ?
C27 C26 N8 N7 -159.50(12) . . . . ?
C27 C28 C29 C30 -0.7(2) . . . . ?
C28 C29 C30 C31 -0.8(2) . . . . ?
C29 C30 C31 C26 1.0(2) . . . . ?
C31 C26 C27 C28 -1.7(2) . . . . ?
C31 C26 C27 N9 178.63(14) . . . . ?
C31 C26 N8 N7 21.13(19) . . . . ?
C101 C102 C103 C104 1.3(2) . . . . ?
C101 C106 N102 C107 -174.50(11) . . . . ?
C102 C101 C106 N102 -179.93(12) . . . . ?
C102 C101 C106 O101 0.71(19) . . . . ?
C102 C101 N101 C105 -1.21(18) . . . . ?
C102 C103 C104 C105 -0.4(2) . . . . ?
C103 C104 C105 C119 178.44(12) . . . . ?
C103 C104 C105 N101 -1.5(2) . . . . ?
C104 C105 C119 N106 159.81(12) . . . . ?
C104 C105 C119 O102 -19.49(19) . . . . ?
C104 C105 N101 C101 2.27(18) . . . . ?
C105 C119 N106 C120 -172.09(12) . . . . ?
C106 C101 C102 C103 -179.40(12) . . . . ?
C106 C101 N101 C105 177.65(11) . . . . ?
C107 C108 C109 C110 -0.04(19) . . . . ?
C107 C108 N103 N104 174.95(11) . . . . ?
C108 C107 C112 C111 -1.06(18) . . . . ?
C108 C107 N102 C106 161.05(12) . . . . ?
C108 C109 C110 C111 -0.4(2) . . . . ?
C108 N103 N104 C113 176.08(10) . . . . ?
C109 C108 N103 N104 -8.17(17) . . . . ?
C109 C110 C111 C112 0.1(2) . . . . ?
C110 C111 C112 C107 0.7(2) . . . . ?
C112 C107 C108 C109 0.75(18) . . . . ?
C112 C107 C108 N103 177.80(11) . . . . ?
C112 C107 N102 C106 -19.3(2) . . . . ?
C113 C114 C115 C116 -0.77(19) . . . . ?
C114 C113 C118 C117 -1.04(19) . . . . ?
C114 C113 N104 N103 171.10(11) . . . . ?
C114 C115 C116 C117 -0.4(2) . . . . ?
C115 C116 C117 C118 0.9(2) . . . . ?
C116 C117 C118 C113 -0.2(2) . . . . ?
C118 C113 C114 C115 1.49(18) . . . . ?
C118 C113 C114 N105 178.94(12) . . . . ?
C118 C113 N104 N103 -12.16(17) . . . . ?
C119 C105 N101 C101 -177.69(11) . . . . ?
C120 C121 C122 C123 0.21(19) . . . . ?
C120 C121 N107 N108 177.07(10) . . . . ?
C121 C120 C125 C124 -0.36(19) . . . . ?
C121 C120 N106 C119 168.42(12) . . . . ?
C121 C122 C123 C124 -0.6(2) . . . . ?
C121 N107 N108 C126 176.92(10) . . . . ?
C122 C121 N107 N108 -5.45(17) . . . . ?
C122 C123 C124 C125 0.6(2) . . . . ?
C123 C124 C125 C120 -0.1(2) . . . . ?
C125 C120 C121 C122 0.29(18) . . . . ?
C125 C120 C121 N107 177.90(11) . . . . ?
C125 C120 N106 C119 -11.3(2) . . . . ?
C126 C127 C128 C129 -0.65(19) . . . . ?
C127 C126 C131 C130 -0.82(19) . . . . ?
C127 C126 N108 N107 174.83(10) . . . . ?
C127 C128 C129 C130 0.1(2) . . . . ?
C128 C129 C130 C131 0.2(2) . . . . ?
C129 C130 C131 C126 0.2(2) . . . . ?
C131 C126 C127 C128 1.02(18) . . . . ?
C131 C126 C127 N109 -178.26(12) . . . . ?
C131 C126 N108 N107 -6.96(17) . . . . ?
N1 C1 C2 C3 -3.29(19) . . . . ?
N1 C1 C6 N2 15.46(16) . . . . ?
N1 C1 C6 O1 -166.73(12) . . . . ?
N1 C5 C19 N6 13.22(16) . . . . ?
N1 C5 C19 O2 -167.21(12) . . . . ?
N2 C7 C8 C9 179.76(11) . . . . ?
N2 C7 C8 N3 -1.74(16) . . . . ?
N2 C7 C12 C11 -179.14(12) . . . . ?
N3 C8 C9 C10 -179.04(12) . . . . ?
N4 C13 C14 C15 -179.74(11) . . . . ?
N4 C13 C14 N5 3.33(18) . . . . ?
N4 C13 C18 C17 179.61(12) . . . . ?
N5 C14 C15 C16 177.28(13) . . . . ?
N6 C20 C21 C22 -177.70(12) . . . . ?
N6 C20 C21 N7 4.65(17) . . . . ?
N6 C20 C25 C24 178.95(13) . . . . ?
N7 C21 C22 C23 176.19(13) . . . . ?
N8 C26 C27 C28 178.88(12) . . . . ?
N8 C26 C27 N9 -0.8(2) . . . . ?
N8 C26 C31 C30 179.66(14) . . . . ?
N9 C27 C28 C29 -178.46(15) . . . . ?
N101 C101 C102 C103 -0.6(2) . . . . ?
N101 C101 C106 N102 1.16(16) . . . . ?
N101 C101 C106 O101 -178.19(11) . . . . ?
N101 C105 C119 N106 -20.23(16) . . . . ?
N101 C105 C119 O102 160.46(12) . . . . ?
N102 C107 C108 C109 -179.62(11) . . . . ?
N102 C107 C108 N103 -2.58(16) . . . . ?
N102 C107 C112 C111 179.34(12) . . . . ?
N103 C108 C109 C110 -176.81(12) . . . . ?
N104 C113 C114 C115 178.41(11) . . . . ?
N104 C113 C114 N105 -4.14(17) . . . . ?
N104 C113 C118 C117 -177.63(12) . . . . ?
N105 C114 C115 C116 -178.19(13) . . . . ?
N106 C120 C121 C122 -179.41(11) . . . . ?
N106 C120 C121 N107 -1.80(16) . . . . ?
N106 C120 C125 C124 179.32(13) . . . . ?
N107 C121 C122 C123 -177.16(12) . . . . ?
N108 C126 C127 C128 179.32(11) . . . . ?
N108 C126 C127 N109 0.05(17) . . . . ?
N108 C126 C131 C130 -178.94(12) . . . . ?
N109 C127 C128 C129 178.63(12) . . . . ?
O1 C6 N2 C7 -6.1(2) . . . . ?
O2 C19 N6 C20 1.1(2) . . . . ?
O101 C106 N102 C107 4.8(2) . . . . ?
O102 C119 N106 C120 7.2(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.7497 2.0158 6.5100 0.8434 -0.5159 0.1505
6.7006 7.1989 0.8944 -0.4852 0.2928 0.8239
7.3989 4.2459 -2.3018 -0.7288 0.4429 0.5222
5.2398 -2.9289 -6.9025 -0.8255 0.5054 -0.2514
2.9598 -5.9221 -7.6897 -0.6887 0.4233 -0.5887
-7.3988 -3.9206 2.5906 0.7457 -0.4534 -0.4882
0.3755 -24.8925 0.8820 0.5062 0.8302 -0.2337
0.0491 25.1109 -0.2872 -0.4898 -0.8040 0.3371
-3.0143 15.3905 -4.4625 -0.4485 -0.7306 -0.5149
-3.8044 5.4925 -5.4346 -0.2930 -0.4738 -0.8304
-3.6350 -10.5380 -4.9685 0.0294 0.0551 -0.9980
1.2280 -23.5416 2.0631 0.5212 0.8533 -0.0141
3.5316 -18.4411 -4.7596 -0.2607 0.8705 -0.4175
6.3811 -13.2359 -1.4591 -0.2746 0.9256 0.2604
4.0581 20.6478 -2.5051 -0.8368 -0.3463 0.4240
4.6130 19.2088 0.2684 -0.6249 -0.2569 0.7372
-0.5249 4.6351 -7.4574 -0.6451 -0.1892 -0.7403
-3.8749 21.4550 1.6012 -0.0243 -0.9939 0.1078
6.9966 -4.9883 1.9984 -0.1910 0.7080 0.7884
