#------------------------------------------------------------------------------
#$Date: 2022-04-27 01:53:27 +0300 (Wed, 27 Apr 2022) $
#$Revision: 274704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710128.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_7710128
loop_
_publ_author_name
'Kumar, Dalip'
'Mitra, Sivaprasad'
'Sarkar, Madhushree'
'Krishnan, R.'
'Kumar, Bintu'
'Bhatta, Anindita'
'Saraf, Prakriti'
_publ_section_title
;
 Iodine(III)-promoted regioselective and efficient synthesis of
 β-triazolyl BODIPYs for the selective recognition of nickel ion and
 bovine serum albumin
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00946C
_journal_year                    2022
_chemical_formula_moiety         'C H2 Cl, C23 H16 B F2 N5'
_chemical_formula_sum            'C24 H18 B Cl F2 N5'
_chemical_formula_weight         460.69
_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             2020-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-03 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.6660(10)
_cell_angle_beta                 100.0400(10)
_cell_angle_gamma                97.3940(10)
_cell_formula_units_Z            2
_cell_length_a                   6.20900(10)
_cell_length_b                   11.20540(10)
_cell_length_c                   15.9859(2)
_cell_measurement_reflns_used    7439
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      79.5280
_cell_measurement_theta_min      4.3580
_cell_volume                     1041.91(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  29.00   0.50    1.50    --    0.00 -77.00 120.00  134
  2  ω    -25.00  73.00   0.50    1.50    --    0.00  77.00 -90.00  196
  3  ω    -86.00  10.00   0.50    1.50    --    0.00 -82.00-150.00  192
  4  ω    -62.00 -35.00   0.50    1.50    --    0.00 -57.00 -90.00   54
  5  ω     19.00 122.00   0.50    5.10    --  107.20 -30.00 -90.00  206
  6  ω     98.00 125.00   0.50    5.10    --  107.20 -82.00 150.00   54
  7  ω     37.00  65.00   0.50    5.10    --  107.20 -82.00  60.00   56
  8  ω     79.00 127.00   0.50    5.10    --  107.20 -30.00 150.00   96
  9  ω    107.00 133.00   0.50    5.10    --  107.20 -82.00  60.00   52
 10  ω     21.00  66.00   0.50    5.10    --  107.20 -61.00  60.00   90
 11  ω     28.00  53.00   0.50    5.10    --  107.20 -61.00 -60.00   50
 12  ω     63.00 108.00   0.50    5.10    --  107.20 -61.00 -60.00   90
 13  ω     18.00  58.00   0.50    5.10    --  107.20 -30.00 150.00   80
 14  ω     19.00 131.00   0.50    5.10    --  107.20 -61.00 120.00  224
 15  ω     88.00 120.00   0.50    5.10    --  107.20 -82.00 -30.00   64
 16  ω     46.00  72.00   0.50    5.10    --  107.20 -77.00 -60.00   52
 17  ω    137.00 194.00   0.50    5.10    --  107.20  30.00-180.00  114
 18  ω     76.00 102.00   0.50    5.10    --  107.20 -82.00  60.00   52
 19  ω     71.00 135.00   0.50    5.10    --  107.20 -82.00-150.00  128
 20  ω     55.00 125.00   0.50    5.10    --  107.20 -82.00 -90.00  140
 21  ω     25.00 132.00   0.50    5.10    --  107.20 -82.00 120.00  214
 22  ω     42.00 195.00   0.50    5.10    --  107.20   0.00 150.00  306
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: 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      -0.0374430000
_diffrn_orient_matrix_UB_12      -0.1442750000
_diffrn_orient_matrix_UB_13      -0.0238097000
_diffrn_orient_matrix_UB_21      0.0320129000
_diffrn_orient_matrix_UB_22      0.0070585000
_diffrn_orient_matrix_UB_23      0.0990008000
_diffrn_orient_matrix_UB_31      -0.2514484000
_diffrn_orient_matrix_UB_32      -0.0043338000
_diffrn_orient_matrix_UB_33      -0.0062715000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10418
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.773
_diffrn_reflns_theta_min         4.147
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       Block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0397
_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)+(0.0538P)²+0.4462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4131
_reflns_number_total             4407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00946c2.cif
_cod_data_source_block           exp_582_dp_compound-1
_cod_database_code               7710128
_shelx_shelxl_version_number     2016/4
_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 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C3(H3), C11(H11), C9(H9), C1(H1), C12(H12), C2(H2),
 C15(H15), C19(H19), C14(H14), C20(H20), C23(H23), C13(H13), C22(H22), C21(H21)
;
_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 1.956
_oxdiff_exptl_absorpt_empirical_full_min 0.660
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
Cl1 Cl 0.13860(7) -0.09384(4) 0.39196(3) 0.03242(13) Uani 1 1 d . . . . .
F1 F 0.29971(15) 0.34440(9) 0.48920(6) 0.0276(2) Uani 1 1 d . . . . .
F2 F 0.13365(15) 0.48178(8) 0.42931(6) 0.0272(2) Uani 1 1 d . . . . .
N2 N 0.28901(19) 0.32914(11) 0.33476(8) 0.0179(2) Uani 1 1 d . . . . .
N1 N -0.05141(19) 0.26453(11) 0.38496(8) 0.0185(2) Uani 1 1 d . . . . .
N3 N 0.69756(19) 0.38587(11) 0.20846(8) 0.0188(2) Uani 1 1 d . . . . .
N4 N 0.7065(2) 0.32946(13) 0.12361(9) 0.0266(3) Uani 1 1 d . . . . .
N5 N 0.8856(2) 0.38760(13) 0.10824(9) 0.0267(3) Uani 1 1 d . . . . .
C6 C 0.2193(2) 0.22614(13) 0.26029(9) 0.0176(3) Uani 1 1 d . . . . .
C7 C 0.3641(2) 0.23336(13) 0.20246(9) 0.0179(3) Uani 1 1 d . . . . .
H7 H 0.355997 0.177024 0.147668 0.022 Uiso 1 1 calc R . . . .
C4 C -0.1049(2) 0.15753(13) 0.31266(9) 0.0179(3) Uani 1 1 d . . . . .
C16 C 0.8723(2) 0.48055(13) 0.24680(10) 0.0206(3) Uani 1 1 d . . . . .
H16 H 0.904079 0.533715 0.304169 0.025 Uiso 1 1 calc R . . . .
C3 C -0.3017(2) 0.08360(13) 0.31868(9) 0.0191(3) Uani 1 1 d . . . . .
H3 H -0.373128 0.006234 0.279956 0.023 Uiso 1 1 calc R . . . .
C5 C 0.0270(2) 0.13791(13) 0.24986(9) 0.0174(3) Uani 1 1 d . . . . .
C11 C -0.2471(2) -0.00189(13) 0.11682(9) 0.0194(3) Uani 1 1 d . . . . .
H11 H -0.350215 0.049637 0.129369 0.023 Uiso 1 1 calc R . . . .
C17 C 0.9930(2) 0.48126(13) 0.18259(10) 0.0199(3) Uani 1 1 d . . . . .
C10 C -0.0349(2) 0.02633(13) 0.17192(9) 0.0180(3) Uani 1 1 d . . . . .
C9 C 0.4723(2) 0.39881(13) 0.32531(9) 0.0190(3) Uani 1 1 d . . . . .
H9 H 0.552992 0.472560 0.366014 0.023 Uiso 1 1 calc R . . . .
C18 C 1.2027(2) 0.56182(13) 0.18618(10) 0.0206(3) Uani 1 1 d . . . . .
C1 C -0.2096(2) 0.25867(14) 0.43242(10) 0.0208(3) Uani 1 1 d . . . . .
H1 H -0.213484 0.319113 0.483876 0.025 Uiso 1 1 calc R . . . .
C12 C -0.3040(2) -0.10638(13) 0.04362(9) 0.0210(3) Uani 1 1 d . . . . .
H12 H -0.445225 -0.124828 0.007221 0.025 Uiso 1 1 calc R . . . .
C2 C -0.3676(2) 0.14830(14) 0.39310(10) 0.0208(3) Uani 1 1 d . . . . .
H2 H -0.492976 0.123269 0.413204 0.025 Uiso 1 1 calc R . . . .
C15 C 0.1188(2) -0.05175(13) 0.15178(10) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.260657 -0.033304 0.187670 0.025 Uiso 1 1 calc R . . . .
C8 C 0.5208(2) 0.34116(13) 0.24359(9) 0.0185(3) Uani 1 1 d . . . . .
C19 C 1.2855(3) 0.55469(14) 0.10937(10) 0.0235(3) Uani 1 1 d . . . . .
H19 H 1.205974 0.500086 0.055602 0.028 Uiso 1 1 calc R . . . .
C14 C 0.0607(2) -0.15660(14) 0.07856(10) 0.0228(3) Uani 1 1 d . . . . .
H14 H 0.163117 -0.208526 0.065820 0.027 Uiso 1 1 calc R . . . .
C20 C 1.4864(3) 0.62907(15) 0.11329(11) 0.0263(3) Uani 1 1 d . . . . .
H20 H 1.540567 0.623902 0.062042 0.032 Uiso 1 1 calc R . . . .
C23 C 1.3239(3) 0.64439(14) 0.26606(11) 0.0255(3) Uani 1 1 d . . . . .
H23 H 1.270049 0.649882 0.317408 0.031 Uiso 1 1 calc R . . . .
C13 C -0.1502(3) -0.18387(13) 0.02440(10) 0.0222(3) Uani 1 1 d . . . . .
H13 H -0.188847 -0.253928 -0.024772 0.027 Uiso 1 1 calc R . . . .
C24 C 0.1028(3) 0.02364(15) 0.48579(11) 0.0273(3) Uani 1 1 d . . . . .
H24A H 0.231649 0.040912 0.534013 0.033 Uiso 1 1 calc R . . . .
H24B H 0.087815 0.100793 0.470141 0.033 Uiso 1 1 calc R . . . .
C22 C 1.5252(3) 0.71885(15) 0.26971(12) 0.0288(3) Uani 1 1 d . . . . .
H22 H 1.604991 0.773732 0.323320 0.035 Uiso 1 1 calc R . . . .
C21 C 1.6067(3) 0.71104(15) 0.19314(12) 0.0278(3) Uani 1 1 d . . . . .
H21 H 1.741084 0.760473 0.195420 0.033 Uiso 1 1 calc R . . . .
B1 B 0.1716(3) 0.35997(15) 0.41360(11) 0.0203(3) Uani 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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_
_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
C6 N2 B1 125.65(11) . . ?
C9 N2 C6 108.19(11) . . ?
C9 N2 B1 126.14(12) . . ?
C4 N1 B1 125.33(11) . . ?
C1 N1 C4 107.63(12) . . ?
C1 N1 B1 126.23(12) . . ?
N4 N3 C8 119.37(12) . . ?
C16 N3 N4 110.71(12) . . ?
C16 N3 C8 129.92(12) . . ?
N5 N4 N3 106.98(12) . . ?
N4 N5 C17 109.40(12) . . ?
N2 C6 C7 108.70(12) . . ?
N2 C6 C5 121.37(12) . . ?
C5 C6 C7 129.87(13) . . ?
C6 C7 H7 127.0 . . ?
C8 C7 C6 106.06(12) . . ?
C8 C7 H7 127.0 . . ?
N1 C4 C3 107.98(12) . . ?
N1 C4 C5 121.12(12) . . ?
C5 C4 C3 130.90(13) . . ?
N3 C16 H16 127.5 . . ?
N3 C16 C17 104.93(13) . . ?
C17 C16 H16 127.5 . . ?
C4 C3 H3 126.5 . . ?
C2 C3 C4 107.06(12) . . ?
C2 C3 H3 126.5 . . ?
C6 C5 C10 119.62(12) . . ?
C4 C5 C6 119.60(13) . . ?
C4 C5 C10 120.78(12) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.20(13) . . ?
N5 C17 C16 107.98(13) . . ?
N5 C17 C18 122.07(13) . . ?
C16 C17 C18 129.94(14) . . ?
C11 C10 C5 120.43(12) . . ?
C15 C10 C5 120.40(12) . . ?
C15 C10 C11 119.16(13) . . ?
N2 C9 H9 125.8 . . ?
N2 C9 C8 108.48(12) . . ?
C8 C9 H9 125.8 . . ?
C19 C18 C17 120.24(14) . . ?
C23 C18 C17 120.64(13) . . ?
C23 C18 C19 119.11(13) . . ?
N1 C1 H1 124.9 . . ?
N1 C1 C2 110.21(13) . . ?
C2 C1 H1 124.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.18(13) . . ?
C13 C12 H12 119.9 . . ?
C3 C2 C1 107.09(13) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.42(13) . . ?
C14 C15 H15 119.8 . . ?
C7 C8 N3 125.39(13) . . ?
C7 C8 C9 108.55(12) . . ?
C9 C8 N3 126.05(13) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.13(15) . . ?
C20 C19 H19 119.9 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 119.99(13) . . ?
C13 C14 H14 120.0 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.50(15) . . ?
C21 C20 H20 119.7 . . ?
C18 C23 H23 119.7 . . ?
C18 C23 C22 120.59(15) . . ?
C22 C23 H23 119.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.04(13) . . ?
C14 C13 H13 120.0 . . ?
Cl1 C24 H24A 109.9 . . ?
Cl1 C24 H24B 109.9 . . ?
C24 C24 Cl1 108.77(15) 2_556 . ?
C24 C24 H24A 109.9 2_556 . ?
C24 C24 H24B 109.9 2_556 . ?
H24A C24 H24B 108.3 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.98(15) . . ?
C21 C22 H22 120.0 . . ?
C20 C21 C22 119.69(14) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
F1 B1 N2 110.65(12) . . ?
F1 B1 N1 109.67(12) . . ?
F2 B1 F1 110.06(12) . . ?
F2 B1 N2 109.74(12) . . ?
F2 B1 N1 110.97(12) . . ?
N2 B1 N1 105.67(11) . . ?
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
Cl1 C24 1.7954(17) . ?
F1 B1 1.3895(19) . ?
F2 B1 1.3826(18) . ?
N2 C6 1.3903(17) . ?
N2 C9 1.3484(18) . ?
N2 B1 1.5506(19) . ?
N1 C4 1.3948(18) . ?
N1 C1 1.3465(18) . ?
N1 B1 1.5557(19) . ?
N3 N4 1.3577(17) . ?
N3 C16 1.3495(18) . ?
N3 C8 1.4096(18) . ?
N4 N5 1.3084(18) . ?
N5 C17 1.3677(19) . ?
C6 C7 1.4064(19) . ?
C6 C5 1.4051(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.3821(19) . ?
C4 C3 1.4175(19) . ?
C4 C5 1.3959(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(2) . ?
C5 C10 1.4778(19) . ?
C11 H11 0.9300 . ?
C11 C10 1.3996(19) . ?
C11 C12 1.386(2) . ?
C17 C18 1.4695(19) . ?
C10 C15 1.3995(19) . ?
C9 H9 0.9300 . ?
C9 C8 1.4052(19) . ?
C18 C19 1.400(2) . ?
C18 C23 1.393(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.402(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(2) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.388(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.387(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.394(2) . ?
C13 H13 0.9300 . ?
C24 C24 1.506(3) 2_556 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.391(2) . ?
C21 H21 0.9300 . ?
