#------------------------------------------------------------------------------
#$Date: 2022-01-12 00:52:56 +0200 (Wed, 12 Jan 2022) $
#$Revision: 271989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129544.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_7129544
loop_
_publ_author_name
'Peng, Zhiyong'
'Xu, Xiao-Qin'
'Wang, Xu-Qing'
'Shi, Xueliang'
'Wang, Wei'
'Yang, Hai-Bo'
_publ_section_title
;
 Rotaxane-branched Radical Dendrimers with TEMPO Termini
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06158E
_journal_year                    2022
_chemical_formula_moiety         'C18 H23 N2 O2'
_chemical_formula_sum            'C18 H23 N2 O2'
_chemical_formula_weight         299.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7806(2)
_cell_length_b                   10.9499(2)
_cell_length_c                   14.5775(2)
_cell_measurement_reflns_used    12304
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8110
_cell_measurement_theta_min      4.6490
_cell_volume                     1676.96(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  78.00   1.00    1.00    --    0.00  38.00   0.00   26
  2  ω    -19.00  41.00   1.00    1.00    --    0.00  38.00  90.00   60
  3  ω    -19.00  35.00   1.00    1.00    --    0.00  38.00 -60.00   54
  4  ω    -23.00  24.00   1.00    1.00    --    0.00  19.00 -90.00   47
  5  ω    -17.00   8.00   1.00    1.00    --    0.00  57.00 -90.00   25
  6  ω     40.00  66.00   1.00    1.00    --    0.00  38.00 -60.00   26
  7  ω     48.00  77.00   1.00    1.00    --    0.00  38.00  90.00   29
  8  ω    -30.00  77.00   1.00    1.00    --    0.00  77.00-180.00  107
  9  ω    -18.00  50.00   1.00    1.00    --    0.00  38.00   0.00   68
 10  ω     29.00  54.00   1.00    1.00    --    0.00  57.00 -90.00   25
 11  ω    -21.00  89.00   1.00    1.00    --    0.00  57.00 120.00  110
 12  ω    126.00 152.00   1.00    1.00    --   95.80  82.00-178.58   26
 13  ω     65.00  90.00   1.00    1.00    --   95.80  76.00  -0.59   25
 14  ω     48.00 119.00   1.00    1.00    --   95.80 -61.00  90.00   71
 15  ω     63.00  95.00   1.00    1.00    --   95.80  82.00-178.58   32
 16  ω     65.00  90.00   1.00    1.00    --   95.80  78.00-154.00   25
 17  ω    125.00 180.00   1.00    1.00    --   95.80  74.00 -98.52   55
 18  ω    134.00 160.00   1.00    1.00    --   95.80  50.00  83.84   26
 19  ω      6.00 128.00   1.00    1.00    --   95.80 -82.00   0.00  122
 20  ω     67.00 179.00   1.00    1.00    --   95.80  71.00  31.35  112
 21  ω      6.00 128.00   1.00    1.00    --   95.80 -82.00-120.00  122
 22  ω     67.00  95.00   1.00    1.00    --   95.80  77.00 -60.00   28
 23  ω    124.00 150.00   1.00    1.00    --   95.80  77.00 -60.00   26
 24  ω     64.00  90.00   1.00    1.00    --   95.80  82.00  30.00   26
 25  ω     94.00 119.00   1.00    1.00    --   95.80  82.00  30.00   25
 26  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -30.00   26
 27  ω     65.00  92.00   1.00    1.00    --   95.80  77.00 -30.00   27
 28  ω     67.00  93.00   1.00    1.00    --   95.80  82.00  90.00   26
 29  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 120.00   26
 30  ω     65.00 125.00   1.00    1.00    --   95.80  77.00 -90.00   60
 31  ω     66.00  97.00   1.00    1.00    --   95.80  77.00-128.80   31
 32  ω     66.00 110.00   1.00    1.00    --   95.80  74.00 -98.52   44
 33  ω      7.00 119.00   1.00    1.00    --   95.80 -61.00   0.00  112
 34  ω     71.00 172.00   1.00    1.00    --   95.80  58.00 107.39  101
 35  ω     71.00 101.00   1.00    1.00    --   95.80  61.00  30.00   30
 36  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-180.00   25
 37  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-150.00   25
 38  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  60.00   25
 39  ω     71.00 100.00   1.00    1.00    --   95.80  61.00  90.00   29
 40  ω    111.00 163.00   1.00    1.00    --   95.80  61.00  90.00   52
 41  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 150.00   26
 42  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  30.00   26
 43  ω     66.00  92.00   1.00    1.00    --   95.80  77.00  90.00   26
 44  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 120.00   25
 45  ω     65.00  91.00   1.00    1.00    --   95.80  82.00 -90.00   26
 46  ω     64.00  95.00   1.00    1.00    --   95.80  82.00 -60.00   31
 47  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 150.00   26
 48  ω     76.00 185.00   1.00    1.00    --   95.80  45.00 -30.00  109
 49  ω     75.00 169.00   1.00    1.00    --   95.80  45.00   0.00   94
 50  ω     75.00 100.00   1.00    1.00    --   95.80  45.00  30.00   25
 51  ω     71.00 144.00   1.00    1.00    --   95.80  61.00 120.00   73
 52  ω     21.00 100.00   1.00    1.00    --   95.80 -61.00-120.00   79
 53  ω     63.00  95.00   1.00    1.00    --   95.80  82.00-120.00   32
 54  ω     79.00 128.00   1.00    1.00    --   95.80 -82.00  90.00   49
 55  ω     74.00 135.00   1.00    1.00    --   95.80  48.00 152.07   61
 56  ω     73.00 185.00   1.00    1.00    --   95.80  53.00-127.45  112
 57  ω     75.00 185.00   1.00    1.00    --   95.80  45.00-150.00  110
 58  ω     74.00 100.00   1.00    1.00    --   95.80  50.00  83.84   26
 59  ω     79.00 104.00   1.00    1.00    --   95.80  30.00-150.00   25
 60  ω     59.00  99.00   1.00    1.00    --   95.80 -82.00-180.00   40
 61  ω     67.00  93.00   1.00    1.00    --   95.80  72.00 148.40   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0441985000
_diffrn_orient_matrix_UB_12      0.0325393000
_diffrn_orient_matrix_UB_13      0.1051075000
_diffrn_orient_matrix_UB_21      0.1357811000
_diffrn_orient_matrix_UB_22      0.0226129000
_diffrn_orient_matrix_UB_23      -0.0135669000
_diffrn_orient_matrix_UB_31      -0.0332386000
_diffrn_orient_matrix_UB_32      0.1350224000
_diffrn_orient_matrix_UB_33      -0.0230130000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35256
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.061
_diffrn_reflns_theta_max         67.061
_diffrn_reflns_theta_min         5.100
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0325P)²+0.6568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2678
_reflns_number_total             2975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06158e2.cif
_cod_data_source_block           exp_1289
_cod_database_code               7129544
_shelx_shelxl_version_number     2017/1
_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 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C)
;
_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 2.355
_oxdiff_exptl_absorpt_empirical_full_min 0.567
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.81310(8) 0.90229(8) 0.40286(6) 0.0223(2) Uani 1 1 d . . . . .
O2 O 0.72456(9) 1.23266(8) 0.78331(6) 0.0259(2) Uani 1 1 d . . . . .
N2 N 0.74287(9) 1.14509(9) 0.72897(6) 0.0180(2) Uani 1 1 d . . . . .
N1 N 0.80135(13) 0.85708(10) 0.55242(8) 0.0324(3) Uani 1 1 d . . . . .
H1 H 0.802436 0.797907 0.591389 0.039 Uiso 1 1 calc R . . . .
C7 C 0.80976(11) 0.82670(11) 0.46490(8) 0.0191(3) Uani 1 1 d . . . . .
C1 C 0.78071(11) 0.64733(11) 0.35568(8) 0.0192(3) Uani 1 1 d . . . . .
H1A H 0.757324 0.701985 0.305962 0.023 Uiso 1 1 calc R . . . .
C2 C 0.78258(11) 0.52324(11) 0.33726(8) 0.0197(3) Uani 1 1 d . . . . .
H2 H 0.760988 0.495380 0.275459 0.024 Uiso 1 1 calc R . . . .
C6 C 0.81342(11) 0.69140(11) 0.44779(8) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.81676(12) 0.43985(11) 0.41113(8) 0.0209(3) Uani 1 1 d . . . . .
C17 C 0.82007(12) 0.31004(12) 0.39564(8) 0.0236(3) Uani 1 1 d . . . . .
C8 C 0.79056(13) 0.97974(11) 0.58836(9) 0.0258(3) Uani 1 1 d . . . . .
H8 H 0.804190 1.040616 0.542328 0.031 Uiso 1 1 calc R . . . .
C10 C 0.87855(12) 1.11752(11) 0.73006(9) 0.0222(3) Uani 1 1 d . . . . .
C18 C 0.82390(14) 0.20178(13) 0.38827(9) 0.0275(3) Uani 1 1 d . . . . .
C5 C 0.84835(14) 0.60777(12) 0.52110(9) 0.0276(3) Uani 1 1 d . . . . .
H5 H 0.870850 0.635658 0.582874 0.033 Uiso 1 1 calc R . . . .
C12 C 0.65796(13) 0.99386(12) 0.60707(9) 0.0259(3) Uani 1 1 d . . . . .
H12A H 0.644471 0.928566 0.648736 0.031 Uiso 1 1 calc R . . . .
H12B H 0.596058 0.983604 0.548033 0.031 Uiso 1 1 calc R . . . .
C11 C 0.63220(12) 1.11541(12) 0.65052(8) 0.0229(3) Uani 1 1 d . . . . .
C9 C 0.88815(12) 0.99596(12) 0.68037(9) 0.0242(3) Uani 1 1 d . . . . .
H9A H 0.972610 0.989269 0.667972 0.029 Uiso 1 1 calc R . . . .
H9B H 0.878319 0.929923 0.722526 0.029 Uiso 1 1 calc R . . . .
C4 C 0.84997(14) 0.48434(12) 0.50322(9) 0.0295(3) Uani 1 1 d . . . . .
H4 H 0.873465 0.429920 0.553080 0.035 Uiso 1 1 calc R . . . .
C16 C 0.61177(15) 1.21979(13) 0.57849(9) 0.0339(3) Uani 1 1 d . . . . .
H16A H 0.609610 1.296202 0.610380 0.051 Uiso 1 1 calc GR . . . .
H16B H 0.532605 1.207865 0.533713 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.680312 1.220607 0.546319 0.051 Uiso 1 1 calc GR . . . .
C13 C 0.94860(13) 1.10734(14) 0.83320(10) 0.0351(3) Uani 1 1 d . . . . .
H13A H 0.952500 1.186259 0.862390 0.053 Uiso 1 1 calc GR . . . .
H13B H 1.033368 1.077694 0.836844 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.903941 1.051657 0.865190 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.93418(15) 1.22206(13) 0.68240(11) 0.0365(4) Uani 1 1 d . . . . .
H14A H 0.895639 1.222399 0.616299 0.055 Uiso 1 1 calc GR . . . .
H14B H 1.024436 1.211030 0.691296 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.917373 1.298360 0.709705 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.51581(13) 1.10302(14) 0.69297(11) 0.0353(3) Uani 1 1 d . . . . .
H15A H 0.533027 1.044426 0.743217 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.444386 1.076152 0.645347 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.496725 1.180689 0.717089 0.053 Uiso 1 1 calc GR . . . .
H18 H 0.8248(16) 0.1134(17) 0.3840(12) 0.045(5) Uiso 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_
_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
O2 N2 C10 115.47(9) . . ?
O2 N2 C11 115.31(9) . . ?
C10 N2 C11 125.34(9) . . ?
C7 N1 H1 116.6 . . ?
C7 N1 C8 126.80(11) . . ?
C8 N1 H1 116.6 . . ?
O1 C7 N1 123.43(11) . . ?
O1 C7 C6 122.24(10) . . ?
N1 C7 C6 114.32(10) . . ?
C2 C1 H1A 119.5 . . ?
C2 C1 C6 120.91(11) . . ?
C6 C1 H1A 119.5 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.29(11) . . ?
C3 C2 H2 119.9 . . ?
C1 C6 C7 119.32(11) . . ?
C5 C6 C7 122.18(11) . . ?
C5 C6 C1 118.50(11) . . ?
C2 C3 C17 122.38(11) . . ?
C2 C3 C4 118.63(11) . . ?
C4 C3 C17 118.98(11) . . ?
C18 C17 C3 176.24(13) . . ?
N1 C8 H8 110.2 . . ?
N1 C8 C12 108.19(11) . . ?
N1 C8 C9 109.29(11) . . ?
C12 C8 H8 110.2 . . ?
C9 C8 H8 110.2 . . ?
C9 C8 C12 108.81(10) . . ?
N2 C10 C9 109.98(10) . . ?
N2 C10 C13 107.01(10) . . ?
N2 C10 C14 109.12(10) . . ?
C13 C10 C9 109.36(11) . . ?
C13 C10 C14 110.12(11) . . ?
C14 C10 C9 111.16(10) . . ?
C17 C18 H18 177.8(10) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.82(11) . . ?
C4 C5 H5 119.6 . . ?
C8 C12 H12A 108.4 . . ?
C8 C12 H12B 108.4 . . ?
C8 C12 C11 115.38(11) . . ?
H12A C12 H12B 107.5 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
N2 C11 C12 108.63(10) . . ?
N2 C11 C16 109.26(10) . . ?
N2 C11 C15 107.32(10) . . ?
C12 C11 C16 112.16(10) . . ?
C15 C11 C12 109.50(11) . . ?
C15 C11 C16 109.83(11) . . ?
C8 C9 C10 114.39(11) . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.84(12) . . ?
C5 C4 H4 119.6 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O1 C7 1.2325(14) . ?
O2 N2 1.2870(12) . ?
N2 C10 1.4901(15) . ?
N2 C11 1.4915(15) . ?
N1 H1 0.8600 . ?
N1 C7 1.3411(16) . ?
N1 C8 1.4559(16) . ?
C7 C6 1.5044(17) . ?
C1 H1A 0.9300 . ?
C1 C2 1.3861(17) . ?
C1 C6 1.3956(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.3967(17) . ?
C6 C5 1.3936(17) . ?
C3 C17 1.4409(18) . ?
C3 C4 1.3972(17) . ?
C17 C18 1.1919(19) . ?
C8 H8 0.9800 . ?
C8 C12 1.5220(19) . ?
C8 C9 1.5181(19) . ?
C10 C9 1.5300(17) . ?
C10 C13 1.5277(19) . ?
C10 C14 1.5296(18) . ?
C18 H18 0.970(18) . ?
C5 H5 0.9300 . ?
C5 C4 1.3773(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.5261(17) . ?
C11 C16 1.5340(18) . ?
C11 C15 1.5245(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 H4 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
