#------------------------------------------------------------------------------
#$Date: 2021-05-04 04:50:12 +0300 (Tue, 04 May 2021) $
#$Revision: 264826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707313.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_7707313
loop_
_publ_author_name
'., Richa'
'Kushwaha , Namrata'
'Negi, Sheetal'
'Kumar, Ajay'
'Zangrando, Ennio'
'Kataria, Ramesh'
'Saini, Vikram'
_publ_section_title
;
 Synthesis, characterization and utility of a series of novel copper(II)
 complexes as an excellent surface disinfectant against nosocomial
 infections
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT00199J
_journal_year                    2021
_chemical_compound_source        Synthesize
_chemical_formula_moiety         'C21 H18 Br Cu N3 O4'
_chemical_formula_sum            'C21 H18 Br Cu N3 O4'
_chemical_formula_weight         519.84
_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_primary     direct
_audit_creation_date             2020-12-26
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.566(2)
_cell_angle_beta                 98.464(2)
_cell_angle_gamma                115.332(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0332(3)
_cell_length_b                   9.2739(3)
_cell_length_c                   14.3155(4)
_cell_measurement_reflns_used    8146
_cell_measurement_temperature    152(5)
_cell_measurement_theta_max      27.3230
_cell_measurement_theta_min      3.3970
_cell_volume                     1041.57(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      152(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9806
_diffrn_measured_fraction_theta_max 0.9225
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -52.00   0.50    9.14    --   -9.95 163.00  64.00   50
  2  ω    -49.00 -24.00   0.50    9.14    --   -9.95 117.00 -85.00   50
  3  ω     -1.00  24.00   0.50    9.14    --   10.22-117.00-172.00   50
  4  ω     43.00  80.00   0.50    9.14    --   10.22-163.00  37.00   74
  5  ω    -20.00   6.00   0.50    9.14    --   -9.95  57.00-120.00   52
  6  ω    -57.00  -4.00   0.50    9.14    --   -9.95 125.00-180.00  106
  7  ω    -23.00  46.00   0.50    9.14    --   -9.95  38.00 -60.00  138
  8  ω    -57.00 -14.00   0.50    9.14    --   -9.95 125.00   0.00   86
  9  ω    -33.00   1.00   0.50    9.14    --   10.22 117.00 -41.81   68
 10  ω    -15.00  74.00   0.50    9.14    --   10.22  77.00-180.00  178
 11  ω    -37.00 -12.00   0.50    9.14    --   10.22 125.00 -90.20   50
 12  ω    -48.00 -22.00   0.50    9.14    --   10.22 -57.00-150.00   52
 13  ω     14.00  40.00   0.50    9.14    --   10.22-125.00 150.00   52
 14  ω    -15.00  10.00   0.50    9.14    --   10.22 -57.00-150.00   50
 15  ω    -13.00  41.00   0.50    9.14    --   10.22 -99.00  30.00  108
 16  ω      1.00  57.00   0.50    9.14    --   10.22  38.00 150.00  112
 17  ω    -59.00  22.00   0.50    9.14    --   10.22 -19.00 -60.00  162
 18  ω    -54.00   3.00   0.50    9.14    --   10.22 -19.00  30.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0460352000
_diffrn_orient_matrix_UB_12      -0.0355082000
_diffrn_orient_matrix_UB_13      0.0336882000
_diffrn_orient_matrix_UB_21      0.0727435000
_diffrn_orient_matrix_UB_22      0.0478252000
_diffrn_orient_matrix_UB_23      0.0384699000
_diffrn_orient_matrix_UB_31      -0.0241146000
_diffrn_orient_matrix_UB_32      0.0635522000
_diffrn_orient_matrix_UB_33      0.0066254000
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14784
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.6574
_exptl_crystal_description       block
_exptl_crystal_F_000             522.3375
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.8383
_refine_diff_density_min         -0.7612
_refine_diff_density_rms         0.1057
_refine_ls_d_res_high            0.7721
_refine_ls_d_res_low             6.3761
_refine_ls_goodness_of_fit_ref   1.0276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0276
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3478
_reflns_number_total             4368
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt00199j2.cif
_cod_data_source_block           Complex-5c
_cod_database_code               7707313
_chemical_oxdiff_formula         'Cu C H N O Br '
_diffrn_oxdiff_ac3_digest_frames
;
013c747468dc842fdd6678ab95834d7e5500027dc1c
;
_diffrn_oxdiff_ac3_digest_hkl
;
0116f695376f318780a3af1733557ff2a05baa
;
_reflns_odcompleteness_completeness 99.56
_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 N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C20(H20), C21(H21), C9(H9), C3(H3), C7(H7), C4(H4),
 C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C14(H14a,H14b,H14c)
;
_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 2.401
_oxdiff_exptl_absorpt_empirical_full_min 0.678
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Cu1 Cu 0.73932(3) 0.40677(3) 0.551072(18) 0.02281(9) Uani 1.000000 .
Br1 Br 1.04348(4) 0.80638(3) 1.049426(17) 0.04342(10) Uani 1.000000 .
O1 O 0.75826(18) 0.52060(17) 0.44969(10) 0.0249(3) Uani 1.000000 .
O3 O 0.31964(18) -0.11691(17) 0.67347(11) 0.0267(3) Uani 1.000000 .
O2 O 0.70358(19) 0.29860(18) 0.65212(11) 0.0312(4) Uani 1.000000 .
O4 O 0.16638(19) -0.16870(18) 0.52928(11) 0.0351(4) Uani 1.000000 .
N2 N 0.5094(2) 0.2780(2) 0.47778(12) 0.0206(4) Uani 1.000000 .
N3 N 0.9837(2) 0.5540(2) 0.62114(12) 0.0225(4) Uani 1.000000 .
H3a H 1.0424(2) 0.4970(2) 0.61402(12) 0.0270(5) Uiso 1.000000 R
H3b H 1.0262(2) 0.6390(2) 0.59316(12) 0.0270(5) Uiso 1.000000 R
N1 N 0.4733(2) 0.3379(2) 0.39734(13) 0.0243(4) Uani 1.000000 .
C19 C 1.0322(3) 0.7311(3) 0.91631(15) 0.0246(5) Uani 1.000000 .
C1 C 0.6111(3) 0.4609(3) 0.39039(16) 0.0235(5) Uani 1.000000 .
C16 C 1.0064(2) 0.6162(2) 0.72229(15) 0.0201(5) Uani 1.000000 .
C12 C 0.4210(3) 0.0868(2) 0.57829(15) 0.0190(4) Uani 1.000000 .
C18 C 1.0593(3) 0.5972(3) 0.88830(16) 0.0260(5) Uani 1.000000 .
H18 H 1.0872(3) 0.5466(3) 0.93448(16) 0.0312(6) Uiso 1.000000 R
C13 C 0.3877(3) 0.1512(2) 0.49484(15) 0.0209(5) Uani 1.000000 .
C8 C 0.5729(3) 0.1695(3) 0.65247(16) 0.0232(5) Uani 1.000000 .
C11 C 0.2959(3) -0.0675(3) 0.58802(16) 0.0230(5) Uani 1.000000 .
C17 C 1.0446(3) 0.5391(3) 0.79132(16) 0.0247(5) Uani 1.000000 .
H17 H 1.0604(3) 0.4474(3) 0.77190(16) 0.0297(6) Uiso 1.000000 R
C20 C 0.9947(3) 0.8099(3) 0.84871(17) 0.0307(5) Uani 1.000000 .
H20 H 0.9777(3) 0.9008(3) 0.86818(17) 0.0368(7) Uiso 1.000000 R
C21 C 0.9829(3) 0.7521(3) 0.75225(16) 0.0274(5) Uani 1.000000 .
H21 H 0.9588(3) 0.8053(3) 0.70653(16) 0.0329(6) Uiso 1.000000 R
C10 C 0.4620(3) -0.0295(3) 0.74705(16) 0.0262(5) Uani 1.000000 .
C9 C 0.5851(3) 0.1065(3) 0.73717(17) 0.0292(5) Uani 1.000000 .
H9 H 0.6827(3) 0.1630(3) 0.78674(17) 0.0350(6) Uiso 1.000000 R
C2 C 0.6037(3) 0.5382(3) 0.30661(17) 0.0262(5) Uani 1.000000 .
C3 C 0.7411(3) 0.6821(3) 0.30528(18) 0.0308(6) Uani 1.000000 .
H3 H 0.8343(3) 0.7324(3) 0.35780(18) 0.0370(7) Uiso 1.000000 R
C15 C 0.4524(3) -0.1053(3) 0.83172(18) 0.0386(6) Uani 1.000000 .
H15a H 0.3630(13) -0.1022(17) 0.8595(7) 0.0579(9) Uiso 1.000000 GR
H15b H 0.4305(19) -0.2173(6) 0.8109(3) 0.0579(9) Uiso 1.000000 GR
H15c H 0.5573(7) -0.0455(12) 0.8796(5) 0.0579(9) Uiso 1.000000 GR
C7 C 0.4637(3) 0.4664(3) 0.22839(19) 0.0390(6) Uani 1.000000 .
H7 H 0.3695(3) 0.3709(3) 0.22856(19) 0.0468(8) Uiso 1.000000 R
C14 C 0.2154(3) 0.0766(3) 0.4290(2) 0.0423(7) Uani 1.000000 .
H14a H 0.2056(7) 0.1552(7) 0.3952(9) 0.0635(11) Uiso 1.000000 GR
H14b H 0.1980(8) -0.0189(11) 0.3828(7) 0.0635(11) Uiso 1.000000 GR
H14c H 0.1323(3) 0.0457(17) 0.4669(2) 0.0635(11) Uiso 1.000000 GR
C4 C 0.7402(4) 0.7517(3) 0.2257(2) 0.0410(7) Uani 1.000000 .
H4 H 0.8330(4) 0.8481(3) 0.2250(2) 0.0492(8) Uiso 1.000000 R
C6 C 0.4663(4) 0.5395(4) 0.1494(2) 0.0535(8) Uani 1.000000 .
H6 H 0.3729(4) 0.4919(4) 0.0971(2) 0.0642(9) Uiso 1.000000 R
C5 C 0.6026(4) 0.6785(4) 0.1481(2) 0.0479(8) Uani 1.000000 .
H5 H 0.6030(4) 0.7244(4) 0.0946(2) 0.0575(9) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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 Cu1 O1 174.63(6) . . ?
N2 Cu1 O1 83.38(7) . . ?
N2 Cu1 O2 93.40(7) . . ?
N3 Cu1 O1 92.23(6) . . ?
N3 Cu1 O2 90.94(7) . . ?
N3 Cu1 N2 175.57(7) . . ?
C1 O1 Cu1 109.14(13) . . ?
C10 O3 C11 122.82(16) . . ?
C8 O2 Cu1 126.85(14) . . ?
N1 N2 Cu1 112.38(12) . . ?
C13 N2 Cu1 129.15(14) . . ?
C13 N2 N1 118.43(17) . . ?
H3a N3 Cu1 108.90(5) . . ?
H3b N3 Cu1 108.90(5) . . ?
H3b N3 H3a 107.7 . . ?
C16 N3 Cu1 113.38(12) . . ?
C16 N3 H3a 108.90(11) . . ?
C16 N3 H3b 108.90(10) . . ?
C1 N1 N2 109.50(17) . . ?
C18 C19 Br1 119.54(16) . . ?
C20 C19 Br1 119.58(16) . . ?
C20 C19 C18 120.9(2) . . ?
N1 C1 O1 125.38(19) . . ?
C2 C1 O1 115.96(18) . . ?
C2 C1 N1 118.64(19) . . ?
C17 C16 N3 121.40(18) . . ?
C21 C16 N3 119.48(18) . . ?
C21 C16 C17 119.1(2) . . ?
C8 C12 C13 123.41(18) . . ?
C11 C12 C13 119.57(18) . . ?
C11 C12 C8 117.03(18) . . ?
H18 C18 C19 120.31(13) . . ?
C17 C18 C19 119.38(19) . . ?
C17 C18 H18 120.31(12) . . ?
C12 C13 N2 119.73(18) . . ?
C14 C13 N2 119.00(19) . . ?
C14 C13 C12 121.26(18) . . ?
C12 C8 O2 126.19(19) . . ?
C9 C8 O2 114.77(19) . . ?
C9 C8 C12 119.04(19) . . ?
O4 C11 O3 112.24(18) . . ?
C12 C11 O3 118.88(19) . . ?
C12 C11 O4 128.9(2) . . ?
C18 C17 C16 120.54(19) . . ?
H17 C17 C16 119.73(12) . . ?
H17 C17 C18 119.73(12) . . ?
H20 C20 C19 120.42(13) . . ?
C21 C20 C19 119.2(2) . . ?
C21 C20 H20 120.42(13) . . ?
C20 C21 C16 121.0(2) . . ?
H21 C21 C16 119.52(12) . . ?
H21 C21 C20 119.52(13) . . ?
C9 C10 O3 119.7(2) . . ?
C15 C10 O3 111.97(18) . . ?
C15 C10 C9 128.3(2) . . ?
C10 C9 C8 122.0(2) . . ?
H9 C9 C8 119.00(13) . . ?
H9 C9 C10 119.00(14) . . ?
C3 C2 C1 119.3(2) . . ?
C7 C2 C1 121.5(2) . . ?
C7 C2 C3 119.1(2) . . ?
H3 C3 C2 119.87(14) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.87(16) . . ?
H15a C15 C10 109.5 . . ?
H15b C15 C10 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C10 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H7 C7 C2 120.36(14) . . ?
C6 C7 C2 119.3(2) . . ?
C6 C7 H7 120.36(17) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H4 C4 C3 119.92(16) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.92(15) . . ?
H6 C6 C7 119.48(17) . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.48(17) . . ?
C6 C5 C4 120.1(2) . . ?
H5 C5 C4 119.96(15) . . ?
H5 C5 C6 119.96(17) . . ?
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
Cu1 O1 1.9039(14) . ?
Cu1 O2 1.8698(15) . ?
Cu1 N2 1.9244(17) . ?
Cu1 N3 2.0262(17) . ?
Br1 C19 1.901(2) . ?
O1 C1 1.301(2) . ?
O3 C11 1.388(2) . ?
O3 C10 1.369(3) . ?
O2 C8 1.273(2) . ?
O4 C11 1.222(3) . ?
N2 N1 1.406(2) . ?
N2 C13 1.308(2) . ?
N3 H3a 0.9000 . ?
N3 H3b 0.9000 . ?
N3 C16 1.426(3) . ?
N1 C1 1.310(3) . ?
C19 C18 1.380(3) . ?
C19 C20 1.382(3) . ?
C1 C2 1.493(3) . ?
C16 C17 1.389(3) . ?
C16 C21 1.383(3) . ?
C12 C13 1.461(3) . ?
C12 C8 1.424(3) . ?
C12 C11 1.437(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(3) . ?
C13 C14 1.497(3) . ?
C8 C9 1.432(3) . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9300 . ?
C10 C9 1.322(3) . ?
C10 C15 1.485(3) . ?
C9 H9 0.9300 . ?
C2 C3 1.385(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(3) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.400(3) . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.354(4) . ?
C5 H5 0.9300 . ?
