#------------------------------------------------------------------------------
#$Date: 2020-07-18 00:34:13 +0300 (Sat, 18 Jul 2020) $
#$Revision: 254380 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240891.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_7240891
loop_
_publ_author_name
'Cunha, Micael Rodrigues'
'Bhardwaj, Rajesh'
'Carrel, Aline Lucie'
'Lindinger, Sonja'
'Romanin, Christoph'
'Parise-Filho, Roberto'
'Hediger, Matthias A.'
'Reymond, Jean-Louis'
_publ_section_title
;
 Natural product inspired optimization of a selective TRPV6 calcium
 channel inhibitor
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D0MD00145G
_journal_year                    2020
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C22 H29 N3'
_chemical_formula_sum            'C22 H29 N3'
_chemical_formula_weight         335.48
_chemical_name_common            cis-22a
_chemical_name_systematic
1-(pyridin-3-yl)-4-((1s,4s)-4-(m-tolyl)cyclohexyl)piperazine
_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     dual
_audit_creation_date             2018-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.464(3)
_cell_angle_beta                 95.779(3)
_cell_angle_gamma                99.987(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2232(3)
_cell_length_b                   8.9059(4)
_cell_length_c                   15.2815(6)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.7240
_cell_measurement_theta_min      2.3300
_cell_volume                     954.71(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (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      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  65.00   1.00    6.50    --   27.42 -57.00 -30.00  114
  2  ω    -54.00  83.00   1.00    6.50    --   27.42 -38.00  90.00  137
  3  ω     35.00 122.00   1.00    6.50    --   27.42 178.00 -60.00   87
  4  ω    -57.00  71.00   1.00    6.50    --   27.42 -77.00  30.00  128
  5  ω    -57.00  71.00   1.00    6.50    --   27.42 -77.00 -90.00  128
  6  ω    -20.00  32.00   1.00    6.50    --  -23.50 -99.00   0.00   52
  7  ω    -20.00  32.00   1.00    6.50    --  -23.50 -99.00-180.00   52
  8  ω    -10.00 103.00   1.00    6.50    --   27.42  57.00 120.00  113
  9  ω    -10.00 103.00   1.00    6.50    --   27.42  57.00-120.00  113
 10  ω    -10.00  72.00   1.00    6.50    --   27.42  57.00  30.00   82
 11  ω    -10.00 103.00   1.00    6.50    --   27.42  57.00 -30.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0638578000
_diffrn_orient_matrix_UB_12      -0.0098142000
_diffrn_orient_matrix_UB_13      0.0321513000
_diffrn_orient_matrix_UB_21      -0.0468843000
_diffrn_orient_matrix_UB_22      0.0567973000
_diffrn_orient_matrix_UB_23      -0.0162645000
_diffrn_orient_matrix_UB_31      -0.0617854000
_diffrn_orient_matrix_UB_32      -0.0577471000
_diffrn_orient_matrix_UB_33      -0.0302867000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.104
_diffrn_reflns_theta_min         2.343
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: EtOAc:Hexanes'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0504
_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)+(0.0590P)²+0.2372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3364
_reflns_number_total             4310
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0md00145g2.cif
_cod_data_source_block           18jlr007
_cod_database_code               7240891
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C22H29N3
_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   0.986
_shelx_estimated_absorpt_t_min   0.983
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H14A-H9A
 2.01 with sigma of 0.001
 H12B-H6
 2.01 with sigma of 0.001
 H8A-H4
 2.01 with sigma of 0.001
3.a Ternary CH refined with riding coordinates:
 C16(H16), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C14(H14A,H14B), C8(H8A,H8B),
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C20(H20), C22(H22), C23(H23), C4(H4), C6(H6), C2(H2), C3(H3)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_olex2_date_sample_data_collection 2018-04-07
_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 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.671
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
N10 N 0.49313(15) 0.37955(13) 0.81627(7) 0.0298(3) Uani 1 1 d . . . . .
N7 N 0.40600(16) 0.56760(13) 0.68052(7) 0.0324(3) Uani 1 1 d . . . . .
C19 C 0.86717(18) -0.00768(15) 0.84249(9) 0.0284(3) Uani 1 1 d . . . . .
C16 C 0.74627(18) 0.08820(15) 0.89094(9) 0.0300(3) Uani 1 1 d . . . . .
H16 H 0.7436 0.0577 0.9505 0.036 Uiso 1 1 calc R . . . .
C15 C 0.82789(18) 0.26131(15) 0.90234(9) 0.0310(3) Uani 1 1 d . . . . .
H15A H 0.9543 0.2811 0.9345 0.037 Uiso 1 1 calc R . . . .
H15B H 0.8368 0.2952 0.8445 0.037 Uiso 1 1 calc R . . . .
N1 N 0.2068(2) 0.64384(18) 0.46165(9) 0.0549(4) Uani 1 1 d . . . . .
C24 C 0.93909(19) -0.12259(15) 0.88156(9) 0.0327(3) Uani 1 1 d . . . . .
H24 H 0.9138 -0.1401 0.9384 0.039 Uiso 1 1 calc R . . . .
C17 C 0.54037(19) 0.05601(16) 0.84606(10) 0.0328(3) Uani 1 1 d . . . . .
H17A H 0.5386 0.0791 0.7855 0.039 Uiso 1 1 calc R . . . .
H17B H 0.4872 -0.0523 0.8441 0.039 Uiso 1 1 calc R . . . .
C20 C 0.90890(19) 0.01551(16) 0.75723(9) 0.0324(3) Uani 1 1 d . . . . .
H20 H 0.8614 0.0917 0.7302 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4989(2) 0.32529(16) 0.90418(9) 0.0331(3) Uani 1 1 d . . . . .
H13 H 0.4218 0.3808 0.9406 0.040 Uiso 1 1 calc R . . . .
C18 C 0.4187(2) 0.15238(16) 0.89573(10) 0.0353(3) Uani 1 1 d . . . . .
H18A H 0.4112 0.1224 0.9545 0.042 Uiso 1 1 calc R . . . .
H18B H 0.2913 0.1317 0.8645 0.042 Uiso 1 1 calc R . . . .
C14 C 0.7013(2) 0.35130(16) 0.95316(8) 0.0344(3) Uani 1 1 d . . . . .
H14A H 0.7558 0.4601 0.9607 0.041 Uiso 1 1 calc DR . . . .
H14B H 0.6961 0.3194 1.0116 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3933(2) 0.62808(16) 0.60012(9) 0.0332(3) Uani 1 1 d . . . . .
C8 C 0.5966(2) 0.58572(16) 0.72854(8) 0.0351(3) Uani 1 1 d . . . . .
H8A H 0.6589 0.6925 0.7337 0.042 Uiso 1 1 calc DR . . . .
H8B H 0.6702 0.5242 0.6948 0.042 Uiso 1 1 calc R . . . .
C9 C 0.5927(2) 0.53841(15) 0.81861(8) 0.0360(3) Uani 1 1 d . . . . .
H9A H 0.7216 0.5483 0.8466 0.043 Uiso 1 1 calc DR . . . .
H9B H 0.5306 0.6069 0.8543 0.043 Uiso 1 1 calc R . . . .
C11 C 0.29851(19) 0.37480(17) 0.77716(10) 0.0365(3) Uani 1 1 d . . . . .
H11A H 0.2415 0.4457 0.8140 0.044 Uiso 1 1 calc R . . . .
H11B H 0.2256 0.2722 0.7761 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2896(2) 0.41657(17) 0.68463(8) 0.0379(3) Uani 1 1 d . . . . .
H12A H 0.3329 0.3388 0.6463 0.045 Uiso 1 1 calc R . . . .
H12B H 0.1591 0.4176 0.6627 0.045 Uiso 1 1 calc DR . . . .
C22 C 1.0882(2) -0.18635(17) 0.75248(10) 0.0405(4) Uani 1 1 d . . . . .
H22 H 1.1617 -0.2465 0.7230 0.049 Uiso 1 1 calc R . . . .
C21 C 1.0194(2) -0.07190(17) 0.71140(10) 0.0377(3) Uani 1 1 d . . . . .
C23 C 1.0482(2) -0.21124(17) 0.83646(10) 0.0386(3) Uani 1 1 d . . . . .
H23 H 1.0948 -0.2882 0.8632 0.046 Uiso 1 1 calc R . . . .
C4 C 0.5339(2) 0.74190(19) 0.57868(9) 0.0454(4) Uani 1 1 d . . . . .
H4 H 0.6457 0.7755 0.6169 0.054 Uiso 1 1 calc DR . . . .
C6 C 0.2327(2) 0.58357(19) 0.53663(9) 0.0465(4) Uani 1 1 d . . . . .
H6 H 0.1374 0.5062 0.5479 0.056 Uiso 1 1 calc DR . . . .
C2 C 0.3434(3) 0.7529(2) 0.44491(11) 0.0506(4) Uani 1 1 d . . . . .
H2 H 0.3273 0.7963 0.3927 0.061 Uiso 1 1 calc R . . . .
C3 C 0.5071(3) 0.8041(2) 0.50151(11) 0.0508(4) Uani 1 1 d . . . . .
H3 H 0.5999 0.8809 0.4876 0.061 Uiso 1 1 calc R . . . .
C25 C 1.0640(3) -0.0419(2) 0.61977(12) 0.0564(5) Uani 1 1 d . . . . .
H25A H 1.0095 -0.1309 0.5778 0.085 Uiso 1 1 calc GR . . . .
H25B H 1.1988 -0.0207 0.6194 0.085 Uiso 1 1 calc GR . . . .
H25C H 1.0120 0.0448 0.6039 0.085 Uiso 1 1 calc GR . . . .
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
C9 N10 C13 113.53(10) . . ?
C11 N10 C13 111.51(11) . . ?
C11 N10 C9 106.19(10) . . ?
C5 N7 C8 116.43(11) . . ?
C5 N7 C12 117.91(11) . . ?
C8 N7 C12 112.37(10) . . ?
C24 C19 C16 120.77(12) . . ?
C24 C19 C20 118.02(13) . . ?
C20 C19 C16 121.21(12) . . ?
C19 C16 H16 107.2 . . ?
C19 C16 C15 112.88(11) . . ?
C19 C16 C17 111.79(11) . . ?
C15 C16 H16 107.2 . . ?
C15 C16 C17 110.30(11) . . ?
C17 C16 H16 107.2 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 C16 110.27(11) . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C2 N1 C6 117.72(15) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.53(13) . . ?
C23 C24 H24 119.7 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.52(11) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.08(13) . . ?
C21 C20 H20 119.0 . . ?
N10 C13 H13 108.6 . . ?
N10 C13 C18 111.04(11) . . ?
N10 C13 C14 112.76(11) . . ?
C18 C13 H13 108.6 . . ?
C18 C13 C14 107.00(11) . . ?
C14 C13 H13 108.6 . . ?
C17 C18 C13 112.09(11) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C15 C14 C13 111.66(10) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N7 C5 C4 122.87(12) . . ?
N7 C5 C6 121.98(13) . . ?
C4 C5 C6 115.08(12) . . ?
N7 C8 H8A 109.2 . . ?
N7 C8 H8B 109.2 . . ?
N7 C8 C9 112.24(11) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N10 C9 C8 112.25(11) . . ?
N10 C9 H9A 109.2 . . ?
N10 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N10 C11 H11A 109.2 . . ?
N10 C11 H11B 109.2 . . ?
N10 C11 C12 112.06(11) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N7 C12 C11 112.19(11) . . ?
N7 C12 H12A 109.2 . . ?
N7 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.53(14) . . ?
C20 C21 C25 120.58(14) . . ?
C22 C21 C20 118.27(14) . . ?
C22 C21 C25 121.15(14) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.58(13) . . ?
C22 C23 H23 119.7 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.04(15) . . ?
C3 C4 H4 120.0 . . ?
N1 C6 C5 124.86(15) . . ?
N1 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
N1 C2 H2 118.8 . . ?
N1 C2 C3 122.48(15) . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 119.79(16) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
N10 C13 1.4772(17) . ?
N10 C9 1.4665(17) . ?
N10 C11 1.4627(17) . ?
N7 C5 1.3970(18) . ?
N7 C8 1.4676(17) . ?
N7 C12 1.4688(17) . ?
C19 C16 1.5121(18) . ?
C19 C24 1.3904(19) . ?
C19 C20 1.3960(18) . ?
C16 H16 0.9800 . ?
C16 C15 1.5357(18) . ?
C16 C17 1.5385(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.5293(18) . ?
N1 C6 1.3289(18) . ?
N1 C2 1.325(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5280(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.3926(19) . ?
C13 H13 0.9800 . ?
C13 C18 1.534(2) . ?
C13 C14 1.5405(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C5 C4 1.397(2) . ?
C5 C6 1.404(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.4857(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5001(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.391(2) . ?
C22 C23 1.377(2) . ?
C21 C25 1.510(2) . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.369(2) . ?
C6 H6 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.369(2) . ?
C3 H3 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
