#------------------------------------------------------------------------------
#$Date: 2025-04-05 07:26:34 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/33/1573307.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_1573307
loop_
_publ_author_name
'Wei, Xuyang'
'Li, Dong'
'Liu, Xitong'
'Zhang, Weifeng'
'Li, Hao'
'Yang, Shuai'
'Luo, Hao'
'Yu, Gui'
_publ_section_title
;
 Magnetoresistance effect of pyridine-capped s-indacene-based
 conjugated radicals.
;
_journal_issue                   5
_journal_name_full               'Materials horizons'
_journal_page_first              1524
_journal_page_last               1531
_journal_paper_doi               10.1039/d4mh01114g
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'C36 H30 N2'
_chemical_formula_sum            'C36 H30 N2'
_chemical_formula_weight         490.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9161(4)
_cell_length_b                   17.8282(4)
_cell_length_c                   18.1544(5)
_cell_measurement_reflns_used    16546
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      31.0900
_cell_measurement_theta_min      2.0260
_cell_volume                     5151.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -48.00   0.50    6.00    --  -11.60  45.00  30.00   78
  2  ω    -24.00  49.00   0.50    6.00    --  -11.60  45.00  30.00  146
  3  ω    -90.00  77.00   0.50    6.00    --  -11.60  45.00  80.72  334
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0194903000
_diffrn_orient_matrix_UB_12      0.0161690000
_diffrn_orient_matrix_UB_13      0.0313346000
_diffrn_orient_matrix_UB_21      -0.0135429000
_diffrn_orient_matrix_UB_22      -0.0360712000
_diffrn_orient_matrix_UB_23      0.0115266000
_diffrn_orient_matrix_UB_31      0.0376844000
_diffrn_orient_matrix_UB_32      -0.0044260000
_diffrn_orient_matrix_UB_33      0.0203596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40872
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.076
_diffrn_reflns_theta_min         2.050
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0456
_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)+(0.0704P)²+1.5846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6064
_reflns_number_total             7357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4mh01114g2.cif
_cod_data_source_block           mx9890
_cod_depositor_comments
'Adding full bibliography for 1573306--1573307.cif.'
_cod_database_code               1573307
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHN
_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 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C11(H11), C12(H12), C13(H13), C16(H16),
 C21(H21), C23(H23), C30(H30), C32(H32)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_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 1.655
_oxdiff_exptl_absorpt_empirical_full_min 0.760
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.56199(6) 0.20993(6) 0.58115(5) 0.0234(2) Uani 1 1 d . . . . .
N2 N 0.34828(6) 0.48282(5) 0.51064(5) 0.02166(19) Uani 1 1 d . . . . .
C1 C 0.60434(8) 0.14845(7) 0.60047(7) 0.0278(2) Uani 1 1 d . . . . .
H1 H 0.590201 0.125865 0.644955 0.033 Uiso 1 1 calc R U . . .
C2 C 0.66860(8) 0.11526(7) 0.55879(7) 0.0297(3) Uani 1 1 d . . . . .
H2 H 0.695854 0.072699 0.576304 0.036 Uiso 1 1 calc R U . . .
C3 C 0.69130(8) 0.14557(7) 0.49213(7) 0.0267(2) Uani 1 1 d . . . . .
H3 H 0.733350 0.124098 0.463484 0.032 Uiso 1 1 calc R U . . .
C4 C 0.64851(7) 0.21020(6) 0.46901(6) 0.0216(2) Uani 1 1 d . . . . .
C5 C 0.65268(7) 0.25456(6) 0.40411(6) 0.0202(2) Uani 1 1 d . . . . .
C6 C 0.59094(7) 0.31246(6) 0.41169(6) 0.0190(2) Uani 1 1 d . . . . .
C7 C 0.57026(7) 0.36987(6) 0.36279(6) 0.0194(2) Uani 1 1 d . . . . .
H7 H 0.598301 0.375194 0.318158 0.023 Uiso 1 1 calc R U . . .
C8 C 0.50633(7) 0.41892(6) 0.38294(6) 0.0186(2) Uani 1 1 d . . . . .
C9 C 0.46855(7) 0.47910(6) 0.34212(6) 0.0199(2) Uani 1 1 d . . . . .
C10 C 0.40421(7) 0.50894(6) 0.38733(6) 0.0203(2) Uani 1 1 d . . . . .
C11 C 0.34751(7) 0.56816(6) 0.37788(6) 0.0242(2) Uani 1 1 d . . . . .
H11 H 0.346150 0.595789 0.334446 0.029 Uiso 1 1 calc R U . . .
C12 C 0.29399(8) 0.58394(7) 0.43506(7) 0.0259(2) Uani 1 1 d . . . . .
H12 H 0.255972 0.623364 0.431251 0.031 Uiso 1 1 calc R U . . .
C13 C 0.29692(7) 0.54027(6) 0.49934(7) 0.0248(2) Uani 1 1 d . . . . .
H13 H 0.259872 0.552617 0.537055 0.030 Uiso 1 1 calc R U . . .
C14 C 0.40185(7) 0.46820(6) 0.45535(6) 0.0185(2) Uani 1 1 d . . . . .
C15 C 0.46497(7) 0.41121(6) 0.45280(6) 0.0179(2) Uani 1 1 d . . . . .
C16 C 0.48636(7) 0.35455(6) 0.50197(6) 0.0187(2) Uani 1 1 d . . . . .
H16 H 0.459793 0.350306 0.547405 0.022 Uiso 1 1 calc R U . . .
C17 C 0.54848(7) 0.30472(6) 0.48101(6) 0.0186(2) Uani 1 1 d . . . . .
C18 C 0.58438(7) 0.24009(6) 0.51628(6) 0.0201(2) Uani 1 1 d . . . . .
C19 C 0.70833(7) 0.24696(6) 0.33980(6) 0.0198(2) Uani 1 1 d . . . . .
C20 C 0.79503(7) 0.26114(6) 0.34671(6) 0.0230(2) Uani 1 1 d . . . . .
C21 C 0.84449(7) 0.26169(7) 0.28374(7) 0.0259(2) Uani 1 1 d . . . . .
H21 H 0.901934 0.269992 0.288388 0.031 Uiso 1 1 calc R U . . .
C22 C 0.81103(8) 0.25025(6) 0.21415(7) 0.0242(2) Uani 1 1 d . . . . .
C23 C 0.72579(7) 0.23437(6) 0.20875(6) 0.0225(2) Uani 1 1 d . . . . .
H23 H 0.702823 0.225188 0.162520 0.027 Uiso 1 1 calc R U . . .
C24 C 0.67365(7) 0.23176(6) 0.27019(6) 0.0206(2) Uani 1 1 d . . . . .
C25 C 0.83351(8) 0.28027(8) 0.41997(7) 0.0322(3) Uani 1 1 d . . . . .
H25A H 0.805375 0.323078 0.440475 0.048 Uiso 1 1 calc R U . . .
H25B H 0.892009 0.291588 0.413425 0.048 Uiso 1 1 calc R U . . .
H25C H 0.827732 0.238363 0.452784 0.048 Uiso 1 1 calc R U . . .
C26 C 0.86365(9) 0.25818(8) 0.14605(7) 0.0335(3) Uani 1 1 d . . . . .
H26A H 0.832821 0.239885 0.104299 0.050 Uiso 1 1 calc R U . . .
H26B H 0.914418 0.229653 0.151610 0.050 Uiso 1 1 calc R U . . .
H26C H 0.877399 0.310063 0.138649 0.050 Uiso 1 1 calc R U . . .
C27 C 0.58230(7) 0.21192(7) 0.26053(7) 0.0256(2) Uani 1 1 d . . . . .
H27A H 0.569148 0.168809 0.290033 0.038 Uiso 1 1 calc R U . . .
H27B H 0.571481 0.200869 0.209650 0.038 Uiso 1 1 calc R U . . .
H27C H 0.548056 0.253459 0.275738 0.038 Uiso 1 1 calc R U . . .
C28 C 0.48944(7) 0.50368(6) 0.26676(6) 0.0206(2) Uani 1 1 d . . . . .
C29 C 0.56753(7) 0.53735(6) 0.25138(6) 0.0227(2) Uani 1 1 d . . . . .
C30 C 0.58438(8) 0.56105(7) 0.18013(6) 0.0261(2) Uani 1 1 d . . . . .
H30 H 0.636325 0.582585 0.169973 0.031 Uiso 1 1 calc R U . . .
C31 C 0.52638(8) 0.55375(7) 0.12340(6) 0.0267(2) Uani 1 1 d . . . . .
C32 C 0.44987(8) 0.52072(7) 0.13965(6) 0.0270(2) Uani 1 1 d . . . . .
H32 H 0.410404 0.515418 0.102235 0.032 Uiso 1 1 calc R U . . .
C33 C 0.42984(7) 0.49512(6) 0.21003(6) 0.0236(2) Uani 1 1 d . . . . .
C34 C 0.63116(8) 0.55150(8) 0.31086(7) 0.0327(3) Uani 1 1 d . . . . .
H34A H 0.603403 0.571040 0.353706 0.049 Uiso 1 1 calc R U . . .
H34B H 0.671886 0.587170 0.293698 0.049 Uiso 1 1 calc R U . . .
H34C H 0.658857 0.505348 0.323188 0.049 Uiso 1 1 calc R U . . .
C35 C 0.54587(10) 0.58277(9) 0.04758(7) 0.0367(3) Uani 1 1 d . . . . .
H35A H 0.500256 0.570979 0.014973 0.055 Uiso 1 1 calc R U . . .
H35B H 0.596460 0.559701 0.029817 0.055 Uiso 1 1 calc R U . . .
H35C H 0.553330 0.636166 0.049521 0.055 Uiso 1 1 calc R U . . .
C36 C 0.34587(9) 0.45912(8) 0.22318(8) 0.0336(3) Uani 1 1 d . . . . .
H36A H 0.352254 0.418012 0.256873 0.050 Uiso 1 1 calc R U . . .
H36B H 0.323719 0.440936 0.177349 0.050 Uiso 1 1 calc R U . . .
H36C H 0.307946 0.495394 0.243723 0.050 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 0.0033 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'
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 C18 115.19(10) . . ?
C13 N2 C14 115.20(10) . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 124.97(11) . . ?
C2 C1 H1 117.5 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.06(11) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.33(11) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 C5 133.07(11) . . ?
C3 C4 C18 118.10(10) . . ?
C5 C4 C18 108.80(9) . . ?
C4 C5 C6 106.84(9) . . ?
C4 C5 C19 129.41(10) . . ?
C6 C5 C19 123.75(10) . . ?
C5 C6 C17 109.76(9) . . ?
C7 C6 C5 129.06(10) . . ?
C7 C6 C17 121.17(10) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.84(10) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 C9 129.83(10) . . ?
C7 C8 C15 120.51(9) . . ?
C15 C8 C9 109.60(9) . . ?
C8 C9 C28 127.33(10) . . ?
C10 C9 C8 106.52(9) . . ?
C10 C9 C28 126.10(10) . . ?
C9 C10 C14 109.14(9) . . ?
C11 C10 C9 132.74(10) . . ?
C11 C10 C14 118.11(10) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.54(10) . . ?
C12 C11 H11 121.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.65(10) . . ?
C13 C12 H12 120.2 . . ?
N2 C13 C12 125.27(11) . . ?
N2 C13 H13 117.4 . . ?
C12 C13 H13 117.4 . . ?
N2 C14 C10 124.22(10) . . ?
N2 C14 C15 127.48(10) . . ?
C15 C14 C10 108.30(9) . . ?
C14 C15 C8 106.43(9) . . ?
C16 C15 C8 121.63(10) . . ?
C16 C15 C14 131.89(10) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 C15 117.72(10) . . ?
C17 C16 H16 121.1 . . ?
C6 C17 C18 106.30(9) . . ?
C16 C17 C6 121.09(10) . . ?
C16 C17 C18 132.61(10) . . ?
N1 C18 C4 124.34(10) . . ?
N1 C18 C17 127.34(10) . . ?
C4 C18 C17 108.30(9) . . ?
C20 C19 C5 120.16(10) . . ?
C24 C19 C5 119.66(10) . . ?
C24 C19 C20 119.96(10) . . ?
C19 C20 C25 121.24(10) . . ?
C21 C20 C19 118.93(11) . . ?
C21 C20 C25 119.73(10) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.12(11) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 118.00(11) . . ?
C21 C22 C26 121.52(11) . . ?
C23 C22 C26 120.41(11) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.19(11) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C27 121.94(10) . . ?
C23 C24 C19 118.71(10) . . ?
C23 C24 C27 119.35(10) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C9 120.65(10) . . ?
C29 C28 C33 119.71(10) . . ?
C33 C28 C9 119.62(10) . . ?
C28 C29 C34 121.61(10) . . ?
C30 C29 C28 119.04(11) . . ?
C30 C29 C34 119.28(11) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.30(11) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C35 120.63(12) . . ?
C32 C31 C30 117.81(11) . . ?
C32 C31 C35 121.54(11) . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.40(11) . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C36 121.97(11) . . ?
C32 C33 C28 118.74(11) . . ?
C32 C33 C36 119.29(11) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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
N1 C1 1.3337(15) . ?
N1 C18 1.3427(14) . ?
N2 C13 1.3264(15) . ?
N2 C14 1.3426(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.4033(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.3736(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.4028(16) . ?
C4 C5 1.4206(15) . ?
C4 C18 1.4361(15) . ?
C5 C6 1.4318(15) . ?
C5 C19 1.4717(15) . ?
C6 C7 1.3943(15) . ?
C6 C17 1.4351(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.3905(15) . ?
C8 C9 1.4360(14) . ?
C8 C15 1.4355(14) . ?
C9 C10 1.4161(15) . ?
C9 C28 1.4744(15) . ?
C10 C11 1.3994(15) . ?
C10 C14 1.4332(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.3720(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.4037(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.4295(15) . ?
C15 C16 1.3905(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.3825(15) . ?
C17 C18 1.4368(15) . ?
C19 C20 1.4085(15) . ?
C19 C24 1.4053(15) . ?
C20 C21 1.3881(16) . ?
C20 C25 1.5035(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.3860(17) . ?
C22 C23 1.3894(16) . ?
C22 C26 1.5001(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.3910(15) . ?
C24 C27 1.5066(16) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.4083(16) . ?
C28 C33 1.4086(16) . ?
C29 C30 1.3870(15) . ?
C29 C34 1.5016(17) . ?
C30 H30 0.9300 . ?
C30 C31 1.3892(17) . ?
C31 C32 1.3843(18) . ?
C31 C35 1.5029(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.3937(16) . ?
C33 C36 1.5017(17) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
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 -0.9(2) . . . . ?
N2 C14 C15 C8 -179.17(10) . . . . ?
N2 C14 C15 C16 3.50(19) . . . . ?
C1 N1 C18 C4 0.33(17) . . . . ?
C1 N1 C18 C17 178.35(11) . . . . ?
C1 C2 C3 C4 0.64(19) . . . . ?
C2 C3 C4 C5 -177.59(13) . . . . ?
C2 C3 C4 C18 0.03(17) . . . . ?
C3 C4 C5 C6 178.09(13) . . . . ?
C3 C4 C5 C19 -2.7(2) . . . . ?
C3 C4 C18 N1 -0.56(17) . . . . ?
C3 C4 C18 C17 -178.90(10) . . . . ?
C4 C5 C6 C7 -179.70(11) . . . . ?
C4 C5 C6 C17 0.23(12) . . . . ?
C4 C5 C19 C20 -68.30(16) . . . . ?
C4 C5 C19 C24 117.10(13) . . . . ?
C5 C4 C18 N1 177.61(10) . . . . ?
C5 C4 C18 C17 -0.73(13) . . . . ?
C5 C6 C7 C8 179.12(11) . . . . ?
C5 C6 C17 C16 179.25(10) . . . . ?
C5 C6 C17 C18 -0.67(12) . . . . ?
C5 C19 C20 C21 -172.94(10) . . . . ?
C5 C19 C20 C25 3.22(16) . . . . ?
C5 C19 C24 C23 171.80(10) . . . . ?
C5 C19 C24 C27 -8.94(16) . . . . ?
C6 C5 C19 C20 110.81(13) . . . . ?
C6 C5 C19 C24 -63.79(15) . . . . ?
C6 C7 C8 C9 -175.38(11) . . . . ?
C6 C7 C8 C15 1.55(15) . . . . ?
C6 C17 C18 N1 -177.43(11) . . . . ?
C6 C17 C18 C4 0.85(12) . . . . ?
C7 C6 C17 C16 -0.82(16) . . . . ?
C7 C6 C17 C18 179.26(10) . . . . ?
C7 C8 C9 C10 177.71(11) . . . . ?
C7 C8 C9 C28 0.03(19) . . . . ?
C7 C8 C15 C14 -178.41(10) . . . . ?
C7 C8 C15 C16 -0.75(16) . . . . ?
C8 C9 C10 C11 178.91(12) . . . . ?
C8 C9 C10 C14 0.08(12) . . . . ?
C8 C9 C28 C29 -67.85(15) . . . . ?
C8 C9 C28 C33 113.79(13) . . . . ?
C8 C15 C16 C17 -0.86(15) . . . . ?
C9 C8 C15 C14 -0.92(12) . . . . ?
C9 C8 C15 C16 176.75(10) . . . . ?
C9 C10 C11 C12 -177.87(12) . . . . ?
C9 C10 C14 N2 179.46(10) . . . . ?
C9 C10 C14 C15 -0.66(12) . . . . ?
C9 C28 C29 C30 -178.79(10) . . . . ?
C9 C28 C29 C34 -1.77(17) . . . . ?
C9 C28 C33 C32 178.13(10) . . . . ?
C9 C28 C33 C36 -2.09(17) . . . . ?
C10 C9 C28 C29 114.90(13) . . . . ?
C10 C9 C28 C33 -63.46(15) . . . . ?
C10 C11 C12 C13 -1.01(18) . . . . ?
C10 C14 C15 C8 0.95(12) . . . . ?
C10 C14 C15 C16 -176.37(11) . . . . ?
C11 C10 C14 N2 0.44(16) . . . . ?
C11 C10 C14 C15 -179.68(10) . . . . ?
C11 C12 C13 N2 -0.17(19) . . . . ?
C13 N2 C14 C10 -1.55(16) . . . . ?
C13 N2 C14 C15 178.60(11) . . . . ?
C14 N2 C13 C12 1.43(17) . . . . ?
C14 C10 C11 C12 0.88(16) . . . . ?
C14 C15 C16 C17 176.13(11) . . . . ?
C15 C8 C9 C10 0.52(12) . . . . ?
C15 C8 C9 C28 -177.16(10) . . . . ?
C15 C16 C17 C6 1.62(16) . . . . ?
C15 C16 C17 C18 -178.49(11) . . . . ?
C16 C17 C18 N1 2.7(2) . . . . ?
C16 C17 C18 C4 -179.05(11) . . . . ?
C17 C6 C7 C8 -0.80(16) . . . . ?
C18 N1 C1 C2 0.42(18) . . . . ?
C18 C4 C5 C6 0.31(12) . . . . ?
C18 C4 C5 C19 179.53(11) . . . . ?
C19 C5 C6 C7 1.02(18) . . . . ?
C19 C5 C6 C17 -179.05(10) . . . . ?
C19 C20 C21 C22 1.34(17) . . . . ?
C20 C19 C24 C23 -2.82(16) . . . . ?
C20 C19 C24 C27 176.44(10) . . . . ?
C20 C21 C22 C23 -3.03(18) . . . . ?
C20 C21 C22 C26 174.13(12) . . . . ?
C21 C22 C23 C24 1.79(17) . . . . ?
C22 C23 C24 C19 1.10(17) . . . . ?
C22 C23 C24 C27 -178.19(11) . . . . ?
C24 C19 C20 C21 1.64(16) . . . . ?
C24 C19 C20 C25 177.80(11) . . . . ?
C25 C20 C21 C22 -174.87(12) . . . . ?
C26 C22 C23 C24 -175.41(11) . . . . ?
C28 C9 C10 C11 -3.4(2) . . . . ?
C28 C9 C10 C14 177.80(10) . . . . ?
C28 C29 C30 C31 0.95(18) . . . . ?
C29 C28 C33 C32 -0.24(16) . . . . ?
C29 C28 C33 C36 179.54(11) . . . . ?
C29 C30 C31 C32 -0.75(18) . . . . ?
C29 C30 C31 C35 177.70(12) . . . . ?
C30 C31 C32 C33 0.03(18) . . . . ?
C31 C32 C33 C28 0.45(18) . . . . ?
C31 C32 C33 C36 -179.33(12) . . . . ?
C33 C28 C29 C30 -0.43(16) . . . . ?
C33 C28 C29 C34 176.60(11) . . . . ?
C34 C29 C30 C31 -176.15(12) . . . . ?
C35 C31 C32 C33 -178.40(12) . . . . ?
