#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:30:06 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247438.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_7247438
loop_
_publ_author_name
'Abou Taka, Ali'
'Reynolds, 3rd, Joseph E'
'Cole-Filipiak, Neil C'
'Shivanna, Mohana'
'Yu, Christine J.'
'Feng, Patrick'
'Allendorf, Mark D.'
'Ramasesha, Krupa'
'Stavila, Vitalie'
'McCaslin, Laura M.'
_publ_section_title
;
 Comparing the structures and photophysical properties of two charge
 transfer co-crystals.
;
_journal_issue                   40
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              27065
_journal_page_last               27074
_journal_paper_doi               10.1039/d3cp03720g
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C17 H13 N, 1.5(C12 H4 N4)'
_chemical_formula_sum            'C35 H19 N7'
_chemical_formula_weight         537.57
_chemical_name_systematic        3TCNQ2NPE
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-08-03 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.827(3)
_cell_angle_beta                 93.940(3)
_cell_angle_gamma                111.868(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8862(4)
_cell_length_b                   11.8127(5)
_cell_length_c                   12.3102(5)
_cell_measurement_reflns_used    9179
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      72.7970
_cell_measurement_theta_min      3.5720
_cell_volume                     1324.38(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2358
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -18.00   1.00    2.50    --  -42.59 -38.00  90.00   99
  2  ω    -87.00  -6.00   1.00    2.50    --  -42.59 125.00-120.00   81
  3  ω   -123.00  -2.00   1.00    2.50    --  -42.59 -19.00 150.00  121
  4  ω     27.00  99.00   1.00    2.50    --   42.59-125.00  60.00   72
  5  ω     27.00  99.00   1.00    2.50    --   42.59-125.00   0.00   72
  6  ω     31.00 130.00   1.00    7.50    --  104.03 -45.00-150.00   99
  7  ω     78.00 177.00   1.00    7.50    --  104.03  45.00-120.00   99
  8  ω    103.00 178.00   1.00    7.50    --  104.03  77.00 -90.00   75
  9  ω     31.00 112.00   1.00    7.50    --  104.03-125.00 -30.00   81
 10  ω     22.00 106.00   1.00    7.50    --  104.03 -95.00  60.00   84
 11  ω     78.00 177.00   1.00    7.50    --  104.03  45.00 -30.00   99
 12  ω     78.00 177.00   1.00    7.50    --  104.03  45.00-180.00   99
 13  ω     22.00 106.00   1.00    7.50    --  104.03 -95.00 120.00   84
 14  ω     22.00 106.00   1.00    7.50    --  104.03 -95.00   0.00   84
 15  ω     28.00 137.00   1.00    7.50    --  104.03 -77.00-180.00  109
 16  ω     28.00 132.00   1.00    7.50    --  104.03 -30.00 -60.00  104
 17  ω   -116.00 -14.00   1.00    2.50    --  -42.59 -57.00  60.00  102
 18  ω   -116.00 -14.00   1.00    2.50    --  -42.59 -57.00 -30.00  102
 19  ω     14.00 116.00   1.00    2.50    --   42.59  57.00 -60.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112428000
_diffrn_orient_matrix_UB_12      0.0175216000
_diffrn_orient_matrix_UB_13      -0.1227225000
_diffrn_orient_matrix_UB_21      0.0382017000
_diffrn_orient_matrix_UB_22      0.1380527000
_diffrn_orient_matrix_UB_23      0.0287893000
_diffrn_orient_matrix_UB_31      0.1640097000
_diffrn_orient_matrix_UB_32      0.0240970000
_diffrn_orient_matrix_UB_33      -0.0020083000
_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  0.0235
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14402
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.000
_diffrn_reflns_theta_min         3.617
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_recrystallization_method '1:1 (DMF/MeCN)'
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0372
_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)+(0.0650P)²+0.1666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4451
_reflns_number_total             5154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp03720g2.cif
_cod_data_source_block           Npe-TCNQ
_cod_depositor_comments
'Adding full bibliography for 7247438--7247439.cif.'
_cod_original_cell_volume        1324.40(9)
_cod_database_code               7247438
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         N4C18H18
_chemical_oxdiff_usercomment     'Solvent MeCN. 1:1 NVP:TCNQ'
_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   0.972
_shelx_estimated_absorpt_t_min   0.769
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26),
  C34(H34), C35(H35)
;
_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 1.150
_oxdiff_exptl_absorpt_empirical_full_min 0.885
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.17548(11) 0.28132(9) 0.51408(8) 0.0242(2) Uani 1 1 d . . . . .
C1 C 0.11944(13) 0.36792(11) 0.50650(10) 0.0257(3) Uani 1 1 d . . . . .
H1 H 0.034055 0.358667 0.541900 0.031 Uiso 1 1 calc R U . . .
C2 C 0.17803(13) 0.47030(11) 0.45028(10) 0.0248(2) Uani 1 1 d . . . . .
H2 H 0.131912 0.527785 0.446903 0.030 Uiso 1 1 calc R U . . .
C3 C 0.30503(12) 0.48883(10) 0.39859(9) 0.0214(2) Uani 1 1 d . . . . .
C4 C 0.36365(12) 0.39816(10) 0.40551(9) 0.0233(2) Uani 1 1 d . . . . .
H4 H 0.449089 0.404840 0.371155 0.028 Uiso 1 1 calc R U . . .
C5 C 0.29623(12) 0.29879(10) 0.46275(9) 0.0230(2) Uani 1 1 d . . . . .
H5 H 0.338279 0.238556 0.466013 0.028 Uiso 1 1 calc R U . . .
C6 C 0.36807(12) 0.59846(10) 0.34144(9) 0.0233(2) Uani 1 1 d . . . . .
H6 H 0.311646 0.647548 0.331841 0.028 Uiso 1 1 calc R U . . .
C7 C 0.49860(12) 0.63543(10) 0.30153(9) 0.0209(2) Uani 1 1 d . . . . .
H7 H 0.556571 0.588129 0.314112 0.025 Uiso 1 1 calc R U . . .
C8 C 0.56051(12) 0.74260(10) 0.23997(9) 0.0201(2) Uani 1 1 d . . . . .
C9 C 0.49245(13) 0.82551(10) 0.23026(9) 0.0235(2) Uani 1 1 d . . . . .
H9 H 0.411472 0.817679 0.270660 0.028 Uiso 1 1 calc R U . . .
C10 C 0.53999(13) 0.92080(10) 0.16229(10) 0.0249(2) Uani 1 1 d . . . . .
H10 H 0.491486 0.976511 0.157705 0.030 Uiso 1 1 calc R U . . .
C11 C 0.65578(13) 0.93381(10) 0.10267(9) 0.0238(2) Uani 1 1 d . . . . .
H11 H 0.684685 0.996401 0.054619 0.029 Uiso 1 1 calc R U . . .
C12 C 0.73256(12) 0.85467(10) 0.11219(9) 0.0207(2) Uani 1 1 d . . . . .
C13 C 0.85430(13) 0.86905(10) 0.05228(9) 0.0245(2) Uani 1 1 d . . . . .
H13 H 0.882111 0.931018 0.003559 0.029 Uiso 1 1 calc R U . . .
C14 C 0.93277(13) 0.79556(11) 0.06306(10) 0.0265(3) Uani 1 1 d . . . . .
H14 H 1.013853 0.806153 0.022041 0.032 Uiso 1 1 calc R U . . .
C15 C 0.89173(13) 0.70391(10) 0.13583(9) 0.0241(2) Uani 1 1 d . . . . .
H15 H 0.947368 0.654118 0.144970 0.029 Uiso 1 1 calc R U . . .
C16 C 0.77289(12) 0.68563(10) 0.19350(9) 0.0213(2) Uani 1 1 d . . . . .
H16 H 0.746817 0.622579 0.241222 0.026 Uiso 1 1 calc R U . . .
C17 C 0.68776(12) 0.75917(9) 0.18335(9) 0.0191(2) Uani 1 1 d . . . . .
N2 N 0.36223(12) 0.13406(10) 0.18972(9) 0.0302(2) Uani 1 1 d . . . . .
N3 N 0.16050(11) -0.18151(9) 0.36785(8) 0.0267(2) Uani 1 1 d . . . . .
N4 N -0.51495(12) 0.10923(10) 0.45992(9) 0.0330(3) Uani 1 1 d . . . . .
N5 N -0.28285(12) 0.40113(9) 0.27771(9) 0.0305(2) Uani 1 1 d . . . . .
C18 C 0.26447(13) 0.07817(11) 0.23461(9) 0.0226(2) Uani 1 1 d . . . . .
C19 C 0.14831(12) -0.09675(10) 0.33519(9) 0.0212(2) Uani 1 1 d . . . . .
C20 C 0.14174(12) 0.01107(10) 0.29172(9) 0.0200(2) Uani 1 1 d . . . . .
C21 C 0.03000(12) 0.05244(10) 0.30371(8) 0.0190(2) Uani 1 1 d . . . . .
C22 C -0.09200(12) -0.00973(10) 0.36492(9) 0.0189(2) Uani 1 1 d . . . . .
H22 H -0.099194 -0.083821 0.394407 0.023 Uiso 1 1 calc R U . . .
C23 C -0.19546(12) 0.03712(10) 0.38023(8) 0.0190(2) Uani 1 1 d . . . . .
H23 H -0.274325 -0.004066 0.421154 0.023 Uiso 1 1 calc R U . . .
C24 C -0.18804(12) 0.14935(10) 0.33515(8) 0.0186(2) Uani 1 1 d . . . . .
C25 C -0.06912(12) 0.20837(10) 0.27054(9) 0.0200(2) Uani 1 1 d . . . . .
H25 H -0.063831 0.280694 0.238521 0.024 Uiso 1 1 calc R U . . .
C26 C 0.03365(12) 0.16189(10) 0.25548(9) 0.0203(2) Uani 1 1 d . . . . .
H26 H 0.110446 0.201556 0.212279 0.024 Uiso 1 1 calc R U . . .
C27 C -0.29025(12) 0.20007(10) 0.35240(9) 0.0200(2) Uani 1 1 d . . . . .
C28 C -0.41285(13) 0.14682(10) 0.41351(9) 0.0232(2) Uani 1 1 d . . . . .
C29 C -0.28395(12) 0.31196(10) 0.30923(9) 0.0223(2) Uani 1 1 d . . . . .
N6 N 0.06213(11) 0.46879(10) 0.14545(9) 0.0310(2) Uani 1 1 d . . . . .
N7 N 0.25844(12) 0.77467(9) -0.04490(9) 0.0301(2) Uani 1 1 d . . . . .
C30 C 0.15714(13) 0.51934(10) 0.09602(9) 0.0230(2) Uani 1 1 d . . . . .
C31 C 0.26624(12) 0.68883(10) -0.01156(9) 0.0218(2) Uani 1 1 d . . . . .
C32 C 0.27434(12) 0.58219(10) 0.03292(9) 0.0201(2) Uani 1 1 d . . . . .
C33 C 0.38631(12) 0.54224(9) 0.01707(8) 0.0186(2) Uani 1 1 d . . . . .
C34 C 0.50019(12) 0.60442(10) -0.05069(9) 0.0199(2) Uani 1 1 d . . . . .
H34 H 0.498944 0.674544 -0.083626 0.024 Uiso 1 1 calc R U . . .
C35 C 0.39249(12) 0.43670(9) 0.06712(9) 0.0198(2) Uani 1 1 d . . . . .
H35 H 0.319180 0.395668 0.112512 0.024 Uiso 1 1 calc R U . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 4 5 0.0682
-6 3 3 0.2140
-6 0 -1 0.1597
-3 -3 -5 0.1035
-6 1 0 0.1633
4 -5 -6 0.1346
6 -2 0 0.2000
0 5 -6 0.0197
0 -5 6 0.0214
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
C1 N1 C5 115.57(10) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.17(11) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.91(11) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.21(10) . . ?
C2 C3 C6 119.62(10) . . ?
C4 C3 C6 124.17(10) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.46(10) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 124.66(10) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
C3 C6 H6 117.2 . . ?
C7 C6 C3 125.51(10) . . ?
C7 C6 H6 117.2 . . ?
C6 C7 H7 117.0 . . ?
C6 C7 C8 125.99(10) . . ?
C8 C7 H7 117.0 . . ?
C9 C8 C7 120.72(10) . . ?
C9 C8 C17 118.71(10) . . ?
C17 C8 C7 120.47(9) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.78(10) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.35(10) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.35(10) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.67(10) . . ?
C11 C12 C17 119.88(11) . . ?
C13 C12 C17 119.45(10) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.45(11) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.20(11) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.02(11) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.32(10) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C8 118.74(10) . . ?
C16 C17 C8 123.75(10) . . ?
C16 C17 C12 117.51(10) . . ?
N2 C18 C20 178.55(12) . . ?
N3 C19 C20 176.44(11) . . ?
C19 C20 C18 115.22(9) . . ?
C21 C20 C18 120.38(10) . . ?
C21 C20 C19 124.38(10) . . ?
C20 C21 C22 121.88(10) . . ?
C20 C21 C26 119.81(10) . . ?
C26 C21 C22 118.30(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.33(10) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.99(10) . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.39(9) . . ?
C27 C24 C23 121.76(10) . . ?
C27 C24 C25 119.85(9) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.56(10) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.33(10) . . ?
C25 C26 H26 119.3 . . ?
C24 C27 C28 123.63(10) . . ?
C24 C27 C29 122.57(10) . . ?
C28 C27 C29 113.80(9) . . ?
N4 C28 C27 175.58(11) . . ?
N5 C29 C27 177.29(12) . . ?
N6 C30 C32 179.17(12) . . ?
N7 C31 C32 178.37(12) . . ?
C31 C32 C30 115.29(9) . . ?
C33 C32 C30 121.85(10) . . ?
C33 C32 C31 122.86(10) . . ?
C32 C33 C34 120.77(10) . . ?
C32 C33 C35 120.76(10) . . ?
C35 C33 C34 118.47(10) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.24(10) 2_665 . ?
C35 C34 H34 119.9 2_665 . ?
C33 C35 H35 119.4 . . ?
C34 C35 C33 121.29(10) 2_665 . ?
C34 C35 H35 119.4 2_665 . ?
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
N1 C1 1.3380(15) . ?
N1 C5 1.3433(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.3865(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3974(15) . ?
C3 C4 1.3994(15) . ?
C3 C6 1.4632(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3823(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.3391(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.4719(15) . ?
C8 C9 1.3862(15) . ?
C8 C17 1.4360(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.4049(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3683(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.4123(15) . ?
C12 C13 1.4170(16) . ?
C12 C17 1.4315(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3697(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.4111(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3701(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.4224(15) . ?
N2 C18 1.1498(16) . ?
N3 C19 1.1470(15) . ?
N4 C28 1.1496(15) . ?
N5 C29 1.1431(15) . ?
C18 C20 1.4388(15) . ?
C19 C20 1.4354(15) . ?
C20 C21 1.3769(15) . ?
C21 C22 1.4494(15) . ?
C21 C26 1.4477(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.3499(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.4499(14) . ?
C24 C25 1.4467(14) . ?
C24 C27 1.3743(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.3402(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.4322(15) . ?
C27 C29 1.4389(15) . ?
N6 C30 1.1482(16) . ?
N7 C31 1.1454(15) . ?
C30 C32 1.4342(15) . ?
C31 C32 1.4333(15) . ?
C32 C33 1.3758(15) . ?
C33 C34 1.4483(15) . ?
C33 C35 1.4463(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.3428(15) 2_665 ?
C35 H35 0.9500 . ?
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
N1 C1 C2 C3 -1.12(19) . . . . ?
C1 N1 C5 C4 0.54(17) . . . . ?
C1 C2 C3 C4 1.48(17) . . . . ?
C1 C2 C3 C6 -178.66(11) . . . . ?
C2 C3 C4 C5 -0.91(16) . . . . ?
C2 C3 C6 C7 170.55(11) . . . . ?
C3 C4 C5 N1 -0.10(18) . . . . ?
C3 C6 C7 C8 177.30(10) . . . . ?
C4 C3 C6 C7 -9.60(19) . . . . ?
C5 N1 C1 C2 0.08(17) . . . . ?
C6 C3 C4 C5 179.23(11) . . . . ?
C6 C7 C8 C9 8.48(18) . . . . ?
C6 C7 C8 C17 -167.77(11) . . . . ?
C7 C8 C9 C10 -172.92(10) . . . . ?
C7 C8 C17 C12 171.41(10) . . . . ?
C7 C8 C17 C16 -8.47(16) . . . . ?
C8 C9 C10 C11 0.39(18) . . . . ?
C9 C8 C17 C12 -4.92(15) . . . . ?
C9 C8 C17 C16 175.21(10) . . . . ?
C9 C10 C11 C12 -2.59(17) . . . . ?
C10 C11 C12 C13 -178.80(11) . . . . ?
C10 C11 C12 C17 0.92(17) . . . . ?
C11 C12 C13 C14 177.97(11) . . . . ?
C11 C12 C17 C8 2.84(16) . . . . ?
C11 C12 C17 C16 -177.28(10) . . . . ?
C12 C13 C14 C15 -0.28(17) . . . . ?
C13 C12 C17 C8 -177.44(9) . . . . ?
C13 C12 C17 C16 2.45(16) . . . . ?
C13 C14 C15 C16 1.61(17) . . . . ?
C14 C15 C16 C17 -0.84(17) . . . . ?
C15 C16 C17 C8 178.69(10) . . . . ?
C15 C16 C17 C12 -1.19(16) . . . . ?
C17 C8 C9 C10 3.39(16) . . . . ?
C17 C12 C13 C14 -1.76(17) . . . . ?
C18 C20 C21 C22 -177.19(10) . . . . ?
C18 C20 C21 C26 2.03(16) . . . . ?
C19 C20 C21 C22 1.39(17) . . . . ?
C19 C20 C21 C26 -179.39(10) . . . . ?
C20 C21 C22 C23 176.29(10) . . . . ?
C20 C21 C26 C25 -176.35(10) . . . . ?
C21 C22 C23 C24 0.66(16) . . . . ?
C22 C21 C26 C25 2.89(16) . . . . ?
C22 C23 C24 C25 1.73(15) . . . . ?
C22 C23 C24 C27 -178.23(10) . . . . ?
C23 C24 C25 C26 -1.80(15) . . . . ?
C23 C24 C27 C28 -1.21(17) . . . . ?
C23 C24 C27 C29 179.40(10) . . . . ?
C24 C25 C26 C21 -0.53(16) . . . . ?
C25 C24 C27 C28 178.83(10) . . . . ?
C25 C24 C27 C29 -0.57(17) . . . . ?
C26 C21 C22 C23 -2.94(15) . . . . ?
C27 C24 C25 C26 178.17(11) . . . . ?
C30 C32 C33 C34 177.46(10) . . . . ?
C30 C32 C33 C35 -2.14(16) . . . . ?
C31 C32 C33 C34 -2.74(17) . . . . ?
C31 C32 C33 C35 177.65(10) . . . . ?
C32 C33 C34 C35 -178.83(10) . . . 2_665 ?
C32 C33 C35 C34 178.82(10) . . . 2_665 ?
C34 C33 C35 C34 -0.79(17) . . . 2_665 ?
C35 C33 C34 C35 0.78(17) . . . 2_665 ?
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
1.9140 3.9586 4.6439 -0.5221 0.7533 0.4000
-6.1293 3.3378 2.7052 -0.2046 0.3045 -0.9303
-5.8139 -0.0079 -0.9175 0.1778 -0.2496 -0.9519
-2.6530 -3.0482 -4.7727 0.5621 -0.6596 -0.4990
-6.1226 0.7714 -0.2092 0.1080 -0.1334 -0.9852
3.7482 -4.5790 -5.5566 0.5595 -0.6489 0.5156
6.3939 -2.4375 -0.0922 -0.1033 -0.0949 0.9901
-0.3466 4.8916 -6.4030 0.8754 0.4777 0.0739
0.2698 -4.8636 6.4102 -0.8749 -0.4766 -0.0858
