#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:49:24 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704104.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_7704104
loop_
_publ_author_name
'Khatua, Manas'
'Goswami, Bappaditya'
'Samanta, Subhas'
_publ_section_title
;
 Dehydrogenation of amines in aryl-amine functionalized pincer-like
 nitrogen-donor redox non-innocent ligands via ligand reduction on a
 Ni(ii) template.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6816
_journal_page_last               6831
_journal_paper_doi               10.1039/d0dt00466a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C20 H18 Cl2 N4 Ni'
_chemical_formula_sum            'C20 H18 Cl2 N4 Ni'
_chemical_formula_weight         443.97
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3625(2)
_cell_length_b                   14.1391(2)
_cell_length_c                   20.0908(2)
_cell_measurement_reflns_used    11819
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.1050
_cell_measurement_theta_min      3.1360
_cell_volume                     3795.83(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   57.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  178.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   57.0000 -120.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  -57.0000   60.0000 114

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   30.0000  -30.0000 161

#__ type_ start__ end____ width___ exp.time_
  5 omega  100.00  153.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  150.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  178.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega  101.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega   58.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000  150.0000 120

#__ type_ start__ end____ width___ exp.time_
  9 omega   21.00  113.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 10 omega  101.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 11 omega   21.00  113.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
 12 omega   29.00  145.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000   30.0000 116

#__ type_ start__ end____ width___ exp.time_
 13 omega  101.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega   93.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  127.0000  133.0000 85

#__ type_ start__ end____ width___ exp.time_
 15 omega   36.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000 -150.0000 142

#__ type_ start__ end____ width___ exp.time_
 16 omega  -17.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   77.0000   60.0000 128

#__ type_ start__ end____ width___ exp.time_
 17 omega  -12.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   57.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
 18 omega  -17.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   77.0000  150.0000 128

#__ type_ start__ end____ width___ exp.time_
 19 omega   24.00  144.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000   30.0000 120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0100368000
_diffrn_orient_matrix_UB_12      -0.0034951000
_diffrn_orient_matrix_UB_13      0.0763910000
_diffrn_orient_matrix_UB_21      -0.1145855000
_diffrn_orient_matrix_UB_22      -0.0065857000
_diffrn_orient_matrix_UB_23      0.0065263000
_diffrn_orient_matrix_UB_31      0.0066713000
_diffrn_orient_matrix_UB_32      -0.1087087000
_diffrn_orient_matrix_UB_33      -0.0028930000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16925
_diffrn_reflns_theta_full        66.21
_diffrn_reflns_theta_max         66.21
_diffrn_reflns_theta_min         5.06
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+2.1529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                3182
_reflns_number_total             3308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt00466a2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7704099--7704110.cif.'
_cod_database_code               7704104
_chemical_oxdiff_formula         'C H N Cl Ni'
_reflns_odcompleteness_completeness 97.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C5(H5), C10(H10), C9(H9), C17(H17), C12(H12), C8(H8), C1(H1), C15(H15),
 C4(H4), C16(H16), C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C19(H19a,H19b,H19c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ni1 Ni 0.57443(2) 0.320991(19) 0.412895(13) 0.01237(10) Uani 1 d . . .
Cl1 Cl 0.48808(3) 0.18232(3) 0.422489(19) 0.01728(11) Uani 1 d . . .
Cl2 Cl 0.60532(3) 0.42005(3) 0.329286(19) 0.01938(11) Uani 1 d . . .
N2 N 0.44021(10) 0.39844(9) 0.51972(7) 0.0141(3) Uani 1 d . . .
N4 N 0.72833(10) 0.27351(9) 0.41906(6) 0.0134(3) Uani 1 d . . .
N3 N 0.60307(10) 0.33746(9) 0.50746(7) 0.0129(3) Uani 1 d . . .
N1 N 0.43942(10) 0.39004(9) 0.45691(7) 0.0122(3) Uani 1 d . . .
C11 C 0.69129(12) 0.30824(11) 0.53137(8) 0.0132(3) Uani 1 d . . .
C6 C 0.34689(12) 0.41428(11) 0.42622(8) 0.0137(3) Uani 1 d . . .
C7 C 0.53238(12) 0.36967(11) 0.54828(8) 0.0128(3) Uani 1 d . . .
C5 C 0.26355(13) 0.44605(12) 0.46178(8) 0.0174(3) Uani 1 d . . .
H5 H 0.2667 0.4531 0.5078 0.021 Uiso 1 calc . . R
C10 C 0.71175(13) 0.31130(11) 0.59921(8) 0.0162(3) Uani 1 d . . .
H10 H 0.7734 0.2916 0.6157 0.019 Uiso 1 calc . . R
C13 C 0.79848(12) 0.25882(11) 0.36570(8) 0.0140(3) Uani 1 d . . .
C9 C 0.63769(13) 0.34453(12) 0.64179(8) 0.0173(3) Uani 1 d . . .
H9 H 0.6493 0.3466 0.6874 0.021 Uiso 1 calc . . R
C17 C 0.84679(13) 0.17243(12) 0.26792(8) 0.0187(4) Uani 1 d . . .
H17 H 0.8377 0.1221 0.2387 0.022 Uiso 1 calc . . R
C12 C 0.76110(12) 0.27814(11) 0.47898(8) 0.0141(3) Uani 1 d . . .
H12 H 0.8271 0.2629 0.4890 0.017 Uiso 1 calc . . R
C18 C 0.78194(13) 0.18332(12) 0.32191(8) 0.0166(3) Uani 1 d . . .
C8 C 0.54643(12) 0.37471(11) 0.61655(8) 0.0157(3) Uani 1 d . . .
H8 H 0.4964 0.3975 0.6445 0.019 Uiso 1 calc . . R
C1 C 0.34253(12) 0.40268(11) 0.35743(8) 0.0166(3) Uani 1 d . . .
H1 H 0.3983 0.3816 0.3341 0.020 Uiso 1 calc . . R
C14 C 0.87745(13) 0.32299(11) 0.35612(8) 0.0162(3) Uani 1 d . . .
C15 C 0.93886(13) 0.30991(12) 0.30090(9) 0.0189(4) Uani 1 d . . .
H15 H 0.9909 0.3522 0.2931 0.023 Uiso 1 calc . . R
C20 C 0.89663(14) 0.40535(12) 0.40244(9) 0.0206(4) Uani 1 d . . .
H20A H 0.8339 0.4308 0.4174 0.031 Uiso 1 calc . . GR
H20B H 0.9334 0.4535 0.3792 0.031 Uiso 1 calc . . GR
H20C H 0.9347 0.3841 0.4401 0.031 Uiso 1 calc . . GR
C4 C 0.17644(13) 0.46685(13) 0.42786(9) 0.0218(4) Uani 1 d . . .
H4 H 0.1206 0.4885 0.4510 0.026 Uiso 1 calc . . R
C16 C 0.92426(13) 0.23533(13) 0.25727(8) 0.0202(4) Uani 1 d . . .
H16 H 0.9665 0.2276 0.2209 0.024 Uiso 1 calc . . R
C2 C 0.25419(13) 0.42284(12) 0.32402(8) 0.0198(4) Uani 1 d . . .
H2 H 0.2503 0.4144 0.2782 0.024 Uiso 1 calc . . R
C3 C 0.17205(13) 0.45541(12) 0.35890(9) 0.0214(4) Uani 1 d . . .
H3 H 0.1133 0.4698 0.3362 0.026 Uiso 1 calc . . R
C19 C 0.69791(14) 0.11453(13) 0.33263(9) 0.0226(4) Uani 1 d . . .
H19A H 0.6928 0.0998 0.3792 0.034 Uiso 1 calc . . GR
H19B H 0.7109 0.0577 0.3080 0.034 Uiso 1 calc . . GR
H19C H 0.6363 0.1421 0.3176 0.034 Uiso 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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
Ni Ni -3.0029 0.5091 '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
Cl2 Ni1 Cl1 134.255(19) . . ?
Cl2 Ni1 N1 99.99(4) . . ?
N4 Ni1 Cl1 102.05(4) . . ?
N4 Ni1 Cl2 93.56(4) . . ?
N4 Ni1 N1 151.56(5) . . ?
N3 Ni1 Cl1 96.86(4) . . ?
N3 Ni1 Cl2 128.54(4) . . ?
N3 Ni1 N4 78.18(5) . . ?
N3 Ni1 N1 73.80(5) . . ?
N1 Ni1 Cl1 86.20(4) . . ?
N1 N2 C7 112.53(13) . . ?
C13 N4 Ni1 128.34(10) . . ?
C12 N4 Ni1 111.21(11) . . ?
C12 N4 C13 118.96(14) . . ?
C11 N3 Ni1 119.03(11) . . ?
C7 N3 Ni1 120.08(11) . . ?
C7 N3 C11 120.63(14) . . ?
N2 N1 Ni1 115.36(10) . . ?
N2 N1 C6 114.58(13) . . ?
C6 N1 Ni1 129.44(10) . . ?
N3 C11 C10 121.02(15) . . ?
N3 C11 C12 113.04(14) . . ?
C10 C11 C12 125.89(15) . . ?
C5 C6 N1 123.24(14) . . ?
C1 C6 N1 115.96(14) . . ?
C1 C6 C5 120.79(15) . . ?
N3 C7 N2 117.71(14) . . ?
N3 C7 C8 122.07(15) . . ?
C8 C7 N2 120.21(14) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.21(16) . . ?
C4 C5 H5 120.4 . . ?
C11 C10 H10 120.9 . . ?
C9 C10 C11 118.28(15) . . ?
C9 C10 H10 120.9 . . ?
C18 C13 N4 118.36(15) . . ?
C18 C13 C14 121.65(15) . . ?
C14 C13 N4 119.86(14) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.31(15) . . ?
C8 C9 H9 119.8 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.94(16) . . ?
N4 C12 C11 118.06(14) . . ?
N4 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C13 C18 C19 121.45(15) . . ?
C17 C18 C13 118.28(16) . . ?
C17 C18 C19 120.27(15) . . ?
C7 C8 C9 117.69(15) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
C6 C1 H1 120.3 . . ?
C2 C1 C6 119.43(15) . . ?
C2 C1 H1 120.3 . . ?
C13 C14 C20 122.71(15) . . ?
C15 C14 C13 117.77(15) . . ?
C15 C14 C20 119.51(15) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.50(16) . . ?
C16 C15 H15 119.3 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.04(16) . . ?
C3 C4 H4 120.0 . . ?
C17 C16 C15 119.85(16) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.94(16) . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.58(16) . . ?
C2 C3 H3 119.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Ni1 Cl1 2.2831(5) . ?
Ni1 Cl2 2.2257(5) . ?
Ni1 N4 2.1669(14) . ?
Ni1 N3 1.9519(14) . ?
Ni1 N1 2.2338(13) . ?
N2 N1 1.2675(19) . ?
N2 C7 1.418(2) . ?
N4 C13 1.439(2) . ?
N4 C12 1.283(2) . ?
N3 C11 1.338(2) . ?
N3 C7 1.331(2) . ?
N1 C6 1.423(2) . ?
C11 C10 1.391(2) . ?
C11 C12 1.469(2) . ?
C6 C5 1.397(2) . ?
C6 C1 1.393(2) . ?
C7 C8 1.386(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.390(2) . ?
C13 C18 1.401(2) . ?
C13 C14 1.405(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.388(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(2) . ?
C17 C16 1.381(3) . ?
C12 H12 0.9300 . ?
C18 C19 1.501(2) . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.388(2) . ?
C14 C15 1.392(2) . ?
C14 C20 1.512(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.396(2) . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
