#------------------------------------------------------------------------------
#$Date: 2015-09-14 10:49:49 +0300 (Mon, 14 Sep 2015) $
#$Revision: 156297 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117780.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_7117780
loop_
_publ_author_name
'Bole Yu'
'Ying Chen'
'Mei Hong'
'Pingping Duan'
'Shifeng Gan'
'Hui Chao'
'Zujin Zhao'
'Jing Zhao'
_publ_section_title
;
 Rhodium-catalyzed C-H activation of hydrazines leads to isoquinolones
 with tunable aggregation-induced emission properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              14365
_journal_paper_doi               10.1039/C5cc05239D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C32 H23 N O'
_chemical_formula_weight         437.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-03-20 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                88.203(6)
_cell_angle_beta                 70.071(5)
_cell_angle_gamma                73.961(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9480(2)
_cell_length_b                   10.1669(2)
_cell_length_c                   12.7171(8)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      7.10
_cell_volume                     1159.31(9)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r4'
_computing_data_collection       'CrystalClear-SM 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_laue_measured_fraction_full 0.975
_diffrn_reflns_laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15756
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         7.130
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0550
_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)+(0.0771P)²+0.0242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1653
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                2563
_reflns_number_total             4135
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05239d2.cif
_cod_data_source_block           shelx_3
_cod_database_code               7117780
_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_min   0.893
_shelx_estimated_absorpt_t_max   0.893
_shelxl_version_number           2014-3
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
O2 O 0.39996(19) 1.21441(18) 0.36084(13) 0.0726(5) Uani 1 1 d . . . . .
N1 N 0.3199(2) 1.03226(19) 0.33304(14) 0.0563(5) Uani 1 1 d . . . . .
C3 C 0.2888(3) 1.2267(2) 0.22136(18) 0.0600(6) Uani 1 1 d . . . . .
C4 C 0.2747(2) 1.0042(2) 0.16237(17) 0.0556(6) Uani 1 1 d . . . . .
C5 C 0.2471(3) 0.9233(2) 0.08046(18) 0.0580(6) Uani 1 1 d . . . . .
C6 C 0.3781(3) 0.7995(2) 0.25915(19) 0.0587(6) Uani 1 1 d . . . . .
C7 C 0.3176(2) 0.9463(2) 0.24824(17) 0.0550(6) Uani 1 1 d . . . . .
C8 C 0.2382(3) 1.0992(3) 0.53522(18) 0.0628(6) Uani 1 1 d . . . . .
C9 C 0.3125(3) 0.8533(3) 0.46160(19) 0.0601(6) Uani 1 1 d . . . . .
C10 C 0.3431(3) 1.1616(3) 0.30854(19) 0.0589(6) Uani 1 1 d . . . . .
C11 C 0.2490(2) 1.1508(2) 0.15257(18) 0.0573(6) Uani 1 1 d . . . . .
C12 C 0.1351(3) 0.8588(3) 0.11750(19) 0.0615(6) Uani 1 1 d . . . . .
H12 H 0.0799 0.8647 0.1936 0.074 Uiso 1 1 calc R U . . .
C13 C 0.3770(3) 0.7550(3) 0.3653(2) 0.0609(6) Uani 1 1 d . . . . .
C14 C 0.2953(2) 0.9878(3) 0.44462(18) 0.0566(6) Uani 1 1 d . . . . .
C15 C 0.3257(3) 0.9135(3) -0.03411(19) 0.0719(7) Uani 1 1 d . . . . .
H15 H 0.3999 0.9577 -0.0614 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4428(3) 0.6156(3) 0.3742(3) 0.0775(8) Uani 1 1 d . . . . .
H16 H 0.4395 0.5840 0.4442 0.093 Uiso 1 1 calc R U . . .
C17 C 0.2749(3) 1.3657(3) 0.2100(2) 0.0739(7) Uani 1 1 d . . . . .
H17 H 0.3030 1.4144 0.2556 0.089 Uiso 1 1 calc R U . . .
C18 C 0.4519(3) 0.7062(3) 0.1660(2) 0.0696(7) Uani 1 1 d . . . . .
H18 H 0.4572 0.7357 0.0951 0.083 Uiso 1 1 calc R U . . .
C19 C 0.1045(3) 0.7863(3) 0.0432(2) 0.0730(7) Uani 1 1 d . . . . .
H19 H 0.0286 0.7440 0.0696 0.088 Uiso 1 1 calc R U . . .
C20 C 0.1908(3) 1.2216(3) 0.0738(2) 0.0716(7) Uani 1 1 d . . . . .
H20 H 0.1610 1.1750 0.0280 0.086 Uiso 1 1 calc R U . . .
C21 C 0.1134(3) 1.2086(3) 0.5439(2) 0.0798(8) Uani 1 1 d . . . . .
H21 H 0.0626 1.2101 0.4944 0.096 Uiso 1 1 calc R U . . .
C22 C 0.2195(4) 1.4307(3) 0.1309(3) 0.0864(8) Uani 1 1 d . . . . .
H22 H 0.2104 1.5236 0.1226 0.104 Uiso 1 1 calc R U . . .
C23 C 0.3081(3) 1.0968(3) 0.6131(2) 0.0713(7) Uani 1 1 d . . . . .
H23 H 0.3893 1.0232 0.6108 0.086 Uiso 1 1 calc R U . . .
C24 C 0.2956(3) 0.8397(3) -0.1076(2) 0.0820(8) Uani 1 1 d . . . . .
H24 H 0.3506 0.8330 -0.1838 0.098 Uiso 1 1 calc R U . . .
C25 C 0.1848(3) 0.7756(3) -0.0695(2) 0.0781(8) Uani 1 1 d . . . . .
H25 H 0.1645 0.7257 -0.1193 0.094 Uiso 1 1 calc R U . . .
C26 C 0.2717(3) 0.8054(3) 0.5778(2) 0.0694(7) Uani 1 1 d . . . . .
H26 H 0.3494 0.7901 0.6116 0.083 Uiso 1 1 calc R U . . .
C27 C 0.1775(3) 1.3585(3) 0.0641(2) 0.0849(8) Uani 1 1 d . . . . .
H27 H 0.1394 1.4036 0.0112 0.102 Uiso 1 1 calc R U . . .
C28 C 0.5175(3) 0.5704(3) 0.1775(3) 0.0830(8) Uani 1 1 d . . . . .
H28 H 0.5658 0.5089 0.1146 0.100 Uiso 1 1 calc R U . . .
C29 C 0.5115(3) 0.5261(3) 0.2816(3) 0.0846(8) Uani 1 1 d . . . . .
H29 H 0.5546 0.4343 0.2890 0.101 Uiso 1 1 calc R U . . .
C30 C 0.1165(3) 0.8552(4) 0.6573(2) 0.0880(9) Uani 1 1 d . . . . .
H30A H 0.1022 0.8725 0.7356 0.106 Uiso 1 1 calc R U . . .
H30B H 0.0436 0.9174 0.6307 0.106 Uiso 1 1 calc R U . . .
C31 C 0.2572(4) 1.2036(4) 0.6938(2) 0.0876(9) Uani 1 1 d . . . . .
H31 H 0.3046 1.2017 0.7457 0.105 Uiso 1 1 calc R U . . .
C32 C 0.1745(3) 0.7111(4) 0.6109(2) 0.0874(9) Uani 1 1 d . . . . .
H32A H 0.1375 0.6853 0.5556 0.105 Uiso 1 1 calc R U . . .
H32B H 0.1961 0.6403 0.6605 0.105 Uiso 1 1 calc R U . . .
C33 C 0.0647(4) 1.3136(3) 0.6241(3) 0.0963(9) Uani 1 1 d . . . . .
H33 H -0.0184 1.3862 0.6284 0.116 Uiso 1 1 calc R U . . .
C37 C 0.1374(4) 1.3127(4) 0.6982(3) 0.0947(10) Uani 1 1 d . . . . .
H37 H 0.1057 1.3857 0.7514 0.114 Uiso 1 1 calc R U . . .
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
C10 N1 C7 120.14(17) . .
C10 N1 C14 120.08(19) . .
C7 N1 C14 119.76(18) . .
C17 C3 C11 121.2(2) . .
C17 C3 C10 118.3(2) . .
C11 C3 C10 120.5(2) . .
C7 C4 C11 119.2(2) . .
C7 C4 C5 122.4(2) . .
C11 C4 C5 118.35(19) . .
C12 C5 C15 117.7(2) . .
C12 C5 C4 119.60(19) . .
C15 C5 C4 122.6(2) . .
C18 C6 C13 118.9(2) . .
C18 C6 C7 121.8(2) . .
C13 C6 C7 118.8(2) . .
C4 C7 N1 119.3(2) . .
C4 C7 C6 126.9(2) . .
N1 C7 C6 113.47(18) . .
C23 C8 C21 118.3(3) . .
C23 C8 C14 120.8(2) . .
C21 C8 C14 120.9(2) . .
C14 C9 C13 118.9(2) . .
C14 C9 C26 120.8(2) . .
C13 C9 C26 120.3(2) . .
O2 C10 N1 120.9(2) . .
O2 C10 C3 124.3(2) . .
N1 C10 C3 114.7(2) . .
C3 C11 C20 117.4(2) . .
C3 C11 C4 119.3(2) . .
C20 C11 C4 123.3(2) . .
C19 C12 C5 120.9(2) . .
C19 C12 H12 119.6 . .
C5 C12 H12 119.6 . .
C16 C13 C6 118.6(2) . .
C16 C13 C9 121.6(2) . .
C6 C13 C9 119.7(2) . .
C9 C14 N1 119.5(2) . .
C9 C14 C8 124.8(2) . .
N1 C14 C8 115.5(2) . .
C24 C15 C5 121.0(2) . .
C24 C15 H15 119.5 . .
C5 C15 H15 119.5 . .
C29 C16 C13 120.9(2) . .
C29 C16 H16 119.6 . .
C13 C16 H16 119.6 . .
C22 C17 C3 119.6(3) . .
C22 C17 H17 120.2 . .
C3 C17 H17 120.2 . .
C28 C18 C6 120.8(2) . .
C28 C18 H18 119.6 . .
C6 C18 H18 119.6 . .
C25 C19 C12 120.7(2) . .
C25 C19 H19 119.6 . .
C12 C19 H19 119.6 . .
C27 C20 C11 120.5(3) . .
C27 C20 H20 119.7 . .
C11 C20 H20 119.7 . .
C33 C21 C8 120.9(3) . .
C33 C21 H21 119.5 . .
C8 C21 H21 119.5 . .
C27 C22 C17 120.0(3) . .
C27 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
C31 C23 C8 120.0(3) . .
C31 C23 H23 120.0 . .
C8 C23 H23 120.0 . .
C25 C24 C15 120.5(2) . .
C25 C24 H24 119.7 . .
C15 C24 H24 119.7 . .
C24 C25 C19 119.1(2) . .
C24 C25 H25 120.5 . .
C19 C25 H25 120.5 . .
C30 C26 C9 120.2(2) . .
C30 C26 C32 59.46(19) . .
C9 C26 C32 120.0(2) . .
C30 C26 H26 115.3 . .
C9 C26 H26 115.3 . .
C32 C26 H26 115.3 . .
C20 C27 C22 121.3(3) . .
C20 C27 H27 119.4 . .
C22 C27 H27 119.4 . .
C29 C28 C18 120.0(3) . .
C29 C28 H28 120.0 . .
C18 C28 H28 120.0 . .
C16 C29 C28 120.6(3) . .
C16 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C32 C30 C26 60.8(2) . .
C32 C30 H30A 117.7 . .
C26 C30 H30A 117.7 . .
C32 C30 H30B 117.7 . .
C26 C30 H30B 117.7 . .
H30A C30 H30B 114.8 . .
C37 C31 C23 120.6(3) . .
C37 C31 H31 119.7 . .
C23 C31 H31 119.7 . .
C30 C32 C26 59.79(19) . .
C30 C32 H32A 117.8 . .
C26 C32 H32A 117.8 . .
C30 C32 H32B 117.8 . .
C26 C32 H32B 117.8 . .
H32A C32 H32B 114.9 . .
C21 C33 C37 120.3(3) . .
C21 C33 H33 119.8 . .
C37 C33 H33 119.8 . .
C33 C37 C31 119.8(3) . .
C33 C37 H37 120.1 . .
C31 C37 H37 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C10 1.224(3) .
N1 C10 1.405(3) .
N1 C7 1.419(3) .
N1 C14 1.436(3) .
C3 C17 1.389(3) .
C3 C11 1.402(3) .
C3 C10 1.457(3) .
C4 C7 1.364(3) .
C4 C11 1.450(3) .
C4 C5 1.486(3) .
C5 C12 1.386(3) .
C5 C15 1.391(3) .
C6 C18 1.391(3) .
C6 C13 1.407(3) .
C6 C7 1.468(3) .
C8 C23 1.386(3) .
C8 C21 1.394(4) .
C8 C14 1.488(3) .
C9 C14 1.350(3) .
C9 C13 1.449(3) .
C9 C26 1.497(3) .
C11 C20 1.406(3) .
C12 C19 1.375(3) .
C12 H12 0.9300 .
C13 C16 1.406(4) .
C15 C24 1.374(4) .
C15 H15 0.9300 .
C16 C29 1.362(4) .
C16 H16 0.9300 .
C17 C22 1.374(4) .
C17 H17 0.9300 .
C18 C28 1.382(4) .
C18 H18 0.9300 .
C19 C25 1.373(4) .
C19 H19 0.9300 .
C20 C27 1.367(4) .
C20 H20 0.9300 .
C21 C33 1.363(4) .
C21 H21 0.9300 .
C22 C27 1.373(4) .
C22 H22 0.9300 .
C23 C31 1.379(4) .
C23 H23 0.9300 .
C24 C25 1.373(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C30 1.483(4) .
C26 C32 1.497(4) .
C26 H26 0.9800 .
C27 H27 0.9300 .
C28 C29 1.372(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C32 1.478(4) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C37 1.371(5) .
C31 H31 0.9300 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C37 1.369(5) .
C33 H33 0.9300 .
C37 H37 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 C4 C5 C12 62.0(3) . . . .
C11 C4 C5 C12 -115.5(2) . . . .
C7 C4 C5 C15 -120.6(3) . . . .
C11 C4 C5 C15 61.9(3) . . . .
C11 C4 C7 N1 7.1(3) . . . .
C5 C4 C7 N1 -170.40(19) . . . .
C11 C4 C7 C6 -166.3(2) . . . .
C5 C4 C7 C6 16.2(3) . . . .
C10 N1 C7 C4 -27.8(3) . . . .
C14 N1 C7 C4 150.9(2) . . . .
C10 N1 C7 C6 146.5(2) . . . .
C14 N1 C7 C6 -34.8(3) . . . .
C18 C6 C7 C4 25.5(4) . . . .
C13 C6 C7 C4 -162.2(2) . . . .
C18 C6 C7 N1 -148.2(2) . . . .
C13 C6 C7 N1 24.1(3) . . . .
C7 N1 C10 O2 -152.3(2) . . . .
C14 N1 C10 O2 29.0(3) . . . .
C7 N1 C10 C3 30.2(3) . . . .
C14 N1 C10 C3 -148.5(2) . . . .
C17 C3 C10 O2 -12.3(4) . . . .
C11 C3 C10 O2 168.9(2) . . . .
C17 C3 C10 N1 165.1(2) . . . .
C11 C3 C10 N1 -13.6(3) . . . .
C17 C3 C11 C20 -1.7(3) . . . .
C10 C3 C11 C20 177.0(2) . . . .
C17 C3 C11 C4 175.9(2) . . . .
C10 C3 C11 C4 -5.4(3) . . . .
C7 C4 C11 C3 8.9(3) . . . .
C5 C4 C11 C3 -173.5(2) . . . .
C7 C4 C11 C20 -173.6(2) . . . .
C5 C4 C11 C20 4.0(3) . . . .
C15 C5 C12 C19 0.8(4) . . . .
C4 C5 C12 C19 178.3(2) . . . .
C18 C6 C13 C16 -3.8(3) . . . .
C7 C6 C13 C16 -176.3(2) . . . .
C18 C6 C13 C9 174.4(2) . . . .
C7 C6 C13 C9 1.9(3) . . . .
C14 C9 C13 C16 158.8(2) . . . .
C26 C9 C13 C16 -18.8(3) . . . .
C14 C9 C13 C6 -19.4(3) . . . .
C26 C9 C13 C6 163.0(2) . . . .
C13 C9 C14 N1 9.2(3) . . . .
C26 C9 C14 N1 -173.3(2) . . . .
C13 C9 C14 C8 -176.7(2) . . . .
C26 C9 C14 C8 0.9(3) . . . .
C10 N1 C14 C9 -162.4(2) . . . .
C7 N1 C14 C9 18.9(3) . . . .
C10 N1 C14 C8 22.9(3) . . . .
C7 N1 C14 C8 -155.81(19) . . . .
C23 C8 C14 C9 57.2(3) . . . .
C21 C8 C14 C9 -122.9(3) . . . .
C23 C8 C14 N1 -128.5(2) . . . .
C21 C8 C14 N1 51.5(3) . . . .
C12 C5 C15 C24 -1.5(4) . . . .
C4 C5 C15 C24 -178.9(2) . . . .
C6 C13 C16 C29 2.5(4) . . . .
C9 C13 C16 C29 -175.7(2) . . . .
C11 C3 C17 C22 0.8(4) . . . .
C10 C3 C17 C22 -177.9(2) . . . .
C13 C6 C18 C28 2.9(4) . . . .
C7 C6 C18 C28 175.2(2) . . . .
C5 C12 C19 C25 0.3(4) . . . .
C3 C11 C20 C27 1.5(4) . . . .
C4 C11 C20 C27 -176.0(2) . . . .
C23 C8 C21 C33 2.7(4) . . . .
C14 C8 C21 C33 -177.3(3) . . . .
C3 C17 C22 C27 0.3(4) . . . .
C21 C8 C23 C31 -2.5(4) . . . .
C14 C8 C23 C31 177.5(2) . . . .
C5 C15 C24 C25 1.1(4) . . . .
C15 C24 C25 C19 0.0(4) . . . .
C12 C19 C25 C24 -0.7(4) . . . .
C14 C9 C26 C30 60.0(3) . . . .
C13 C9 C26 C30 -122.4(3) . . . .
C14 C9 C26 C32 130.0(3) . . . .
C13 C9 C26 C32 -52.5(3) . . . .
C11 C20 C27 C22 -0.4(4) . . . .
C17 C22 C27 C20 -0.5(5) . . . .
C6 C18 C28 C29 -0.5(4) . . . .
C13 C16 C29 C28 -0.1(4) . . . .
C18 C28 C29 C16 -0.9(5) . . . .
C9 C26 C30 C32 109.2(3) . . . .
C8 C23 C31 C37 0.2(4) . . . .
C9 C26 C32 C30 -109.5(3) . . . .
C8 C21 C33 C37 -0.5(5) . . . .
C21 C33 C37 C31 -1.9(5) . . . .
C23 C31 C37 C33 2.0(4) . . . .
