#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:47:45 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557596.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_1557596
loop_
_publ_author_name
'Anandababu, Karunanithi'
'Muthuramalingam, Sethuraman'
'Velusamy, Marappan'
'Mayilmurugan, Ramasamy'
_publ_section_title
;
 Single-step benzene hydroxylation by cobalt(ii) catalysts via a
 cobalt(iii)-hydroperoxo intermediate
;
_journal_issue                   8
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2540
_journal_page_last               2548
_journal_paper_doi               10.1039/C9CY02601K
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C41 H44 B Cl Co N4'
_chemical_formula_weight         697.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8205(9)
_cell_length_b                   14.0434(11)
_cell_length_c                   26.706(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3683.1(5)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.925
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7559
_diffrn_reflns_point_group_measured_fraction_full 0.746
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.648
_exptl_absorpt_coefficient_mu    0.573
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1468
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 1285 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.061(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0828
_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)+(0.1694P)²+0.1413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.430
_reflns_Friedel_fraction_full    0.517
_reflns_Friedel_fraction_max     0.508
_reflns_number_gt                4759
_reflns_number_total             5588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cy02601k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;Adding full bibliography for 1557594--1557597.cif.

 Adding full bibliography for 1557594--1557597.cif.
;
_cod_database_code               1557596
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_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
Co1 Co 0.36445(10) 0.30077(7) 0.56591(3) 0.0578(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4660(4) 0.2273(2) 0.49947(11) 0.1140(11) Uani 1 1 d . . . . .
C24 C 0.3205(6) 0.8594(4) 0.3075(2) 0.0472(13) Uani 1 1 d . . . . .
N1 N 0.2769(7) 0.4105(5) 0.5279(2) 0.0647(15) Uani 1 1 d . . . . .
C36 C 0.5501(6) 0.7750(4) 0.3310(2) 0.0459(13) Uani 1 1 d . . . . .
C18 C 0.3159(7) 0.6713(5) 0.3295(3) 0.0526(15) Uani 1 1 d . . . . .
N3 N 0.2582(9) 0.1845(5) 0.5915(2) 0.079(2) Uani 1 1 d . . . . .
C28 C 0.3296(9) 1.0240(5) 0.2788(3) 0.067(2) Uani 1 1 d . . . . .
C19 C 0.3784(9) 0.5991(5) 0.3025(3) 0.0633(18) Uani 1 1 d . . . . .
C35 C 0.4038(9) 0.7315(6) 0.4393(3) 0.0678(19) Uani 1 1 d . . . . .
C25 C 0.2142(8) 0.8460(5) 0.2732(3) 0.0628(17) Uani 1 1 d . . . . .
C30 C 0.3555(7) 0.7930(5) 0.4028(2) 0.0547(14) Uani 1 1 d . . . . .
C41 C 0.5913(9) 0.7724(5) 0.2805(3) 0.0659(18) Uani 1 1 d . . . . .
C26 C 0.1710(10) 0.9198(7) 0.2423(4) 0.083(3) Uani 1 1 d . . . . .
C29 C 0.3745(8) 0.9500(5) 0.3093(3) 0.0632(18) Uani 1 1 d . . . . .
C37 C 0.6527(7) 0.7818(6) 0.3661(3) 0.0663(19) Uani 1 1 d . . . . .
C23 C 0.1788(8) 0.6518(6) 0.3437(3) 0.069(2) Uani 1 1 d . . . . .
C27 C 0.2264(9) 1.0099(6) 0.2461(3) 0.072(2) Uani 1 1 d . . . . .
C20 C 0.3169(11) 0.5142(7) 0.2901(4) 0.089(3) Uani 1 1 d . . . . .
C39 C 0.8283(8) 0.7796(7) 0.3035(6) 0.097(4) Uani 1 1 d . . . . .
C40 C 0.7291(10) 0.7737(6) 0.2668(4) 0.079(3) Uani 1 1 d . . . . .
C22 C 0.1140(10) 0.5690(7) 0.3312(4) 0.086(3) Uani 1 1 d . . . . .
C21 C 0.1791(12) 0.4985(7) 0.3053(5) 0.093(3) Uani 1 1 d . . . . .
C31 C 0.2706(11) 0.8657(7) 0.4201(3) 0.083(3) Uani 1 1 d . . . . .
C1 C 0.3112(11) 0.4312(7) 0.4790(3) 0.083(2) Uani 1 1 d . . . . .
C32 C 0.2415(17) 0.8773(9) 0.4720(4) 0.116(5) Uani 1 1 d . . . . .
C38 C 0.7916(8) 0.7831(9) 0.3538(5) 0.101(4) Uani 1 1 d . . . . .
C34 C 0.3764(13) 0.7425(8) 0.4894(3) 0.090(3) Uani 1 1 d . . . . .
C8 C 0.1544(15) 0.1957(12) 0.6214(7) 0.125(5) Uani 1 1 d . . . . .
B1 B 0.3850(7) 0.7745(5) 0.3432(3) 0.0475(15) Uani 1 1 d . . . . .
C5 C 0.1780(14) 0.4607(7) 0.5484(5) 0.103(3) Uani 1 1 d . . . . .
C4 C 0.1090(16) 0.5363(9) 0.5213(6) 0.115(4) Uani 1 1 d . . . . .
C33 C 0.2932(14) 0.8150(9) 0.5053(3) 0.103(4) Uani 1 1 d . . . . .
C9 C 0.069(2) 0.1331(17) 0.6403(6) 0.154(7) Uani 1 1 d . . . . .
C10 C 0.099(4) 0.043(2) 0.6252(6) 0.232(18) Uani 1 1 d . . . . .
C3 C 0.1451(17) 0.5559(8) 0.4769(6) 0.106(4) Uani 1 1 d . . . . .
C2 C 0.2480(18) 0.5072(9) 0.4530(5) 0.119(4) Uani 1 1 d . . . . .
C11 C 0.219(4) 0.0183(11) 0.5958(7) 0.238(18) Uani 1 1 d . . . . .
C12 C 0.290(3) 0.0982(10) 0.5783(5) 0.185(11) Uani 1 1 d . . . . .
N4 N 0.5376(8) 0.3334(8) 0.6127(4) 0.109(3) Uani 1 1 d . . . . .
C16 C 0.629(2) 0.243(2) 0.6102(11) 0.197(10) Uani 1 1 d . . . . .
C15 C 0.508(4) 0.324(4) 0.6696(14) 0.36(3) Uani 1 1 d . . . . .
C17 C 0.595(3) 0.410(2) 0.5990(18) 0.40(3) Uani 1 1 d . . . . .
N2 N 0.2230(8) 0.3656(7) 0.6230(3) 0.084(2) Uani 1 1 d . . . . .
C7 C 0.1060(16) 0.289(4) 0.6163(6) 0.27(2) Uani 1 1 d . . . . .
C14 C 0.4078(19) 0.410(2) 0.6806(6) 0.169(9) Uani 1 1 d . . . . .
C6 C 0.151(3) 0.437(2) 0.6002(7) 0.243(17) Uani 1 1 d . . . . .
C13A C 0.270(4) 0.450(3) 0.6541(14) 0.250(14) Uiso 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 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N1 Co1 N3 123.6(3) . . ?
N1 Co1 N4 117.4(4) . . ?
N3 Co1 N4 112.1(4) . . ?
N1 Co1 N2 76.8(3) . . ?
N3 Co1 N2 77.5(3) . . ?
N4 Co1 N2 90.5(4) . . ?
N1 Co1 Cl1 98.0(2) . . ?
N3 Co1 Cl1 97.0(2) . . ?
N4 Co1 Cl1 101.6(3) . . ?
N2 Co1 Cl1 167.9(2) . . ?
C29 C24 C25 115.6(6) . . ?
C29 C24 B1 119.9(6) . . ?
C25 C24 B1 124.5(6) . . ?
C5 N1 C1 117.4(8) . . ?
C5 N1 Co1 120.5(7) . . ?
C1 N1 Co1 121.9(6) . . ?
C37 C36 C41 116.3(7) . . ?
C37 C36 B1 125.6(6) . . ?
C41 C36 B1 118.0(6) . . ?
C19 C18 C23 114.5(7) . . ?
C19 C18 B1 125.3(6) . . ?
C23 C18 B1 120.2(7) . . ?
C8 N3 C12 117.7(12) . . ?
C8 N3 Co1 120.4(9) . . ?
C12 N3 Co1 121.9(10) . . ?
C27 C28 C29 120.4(7) . . ?
C20 C19 C18 124.4(8) . . ?
C34 C35 C30 123.3(9) . . ?
C26 C25 C24 121.0(7) . . ?
C35 C30 C31 115.2(7) . . ?
C35 C30 B1 121.6(6) . . ?
C31 C30 B1 122.9(6) . . ?
C40 C41 C36 121.7(8) . . ?
C27 C26 C25 121.2(8) . . ?
C24 C29 C28 123.2(7) . . ?
C36 C37 C38 123.5(9) . . ?
C22 C23 C18 122.6(9) . . ?
C28 C27 C26 118.5(7) . . ?
C19 C20 C21 118.6(10) . . ?
C40 C39 C38 120.2(8) . . ?
C39 C40 C41 119.7(9) . . ?
C23 C22 C21 121.5(9) . . ?
C22 C21 C20 118.4(9) . . ?
C30 C31 C32 121.7(9) . . ?
N1 C1 C2 121.0(11) . . ?
C33 C32 C31 119.5(10) . . ?
C39 C38 C37 118.6(10) . . ?
C33 C34 C35 120.0(10) . . ?
N3 C8 C9 130.8(19) . . ?
N3 C8 C7 108.5(14) . . ?
C9 C8 C7 116(2) . . ?
C30 B1 C18 106.4(5) . . ?
C30 B1 C36 111.4(5) . . ?
C18 B1 C36 111.4(5) . . ?
C30 B1 C24 112.2(5) . . ?
C18 B1 C24 110.5(5) . . ?
C36 B1 C24 105.1(5) . . ?
N1 C5 C6 114.1(11) . . ?
N1 C5 C4 121.8(11) . . ?
C6 C5 C4 124.0(12) . . ?
C3 C4 C5 119.6(13) . . ?
C32 C33 C34 120.2(9) . . ?
C8 C9 C10 112(2) . . ?
C9 C10 C11 123.3(16) . . ?
C4 C3 C2 122.0(12) . . ?
C3 C2 C1 118.0(12) . . ?
C12 C11 C10 113(2) . . ?
N3 C12 C11 123(2) . . ?
C17 N4 C15 116(3) . . ?
C17 N4 C16 115(2) . . ?
C15 N4 C16 95(2) . . ?
C17 N4 Co1 111.3(12) . . ?
C15 N4 Co1 113.7(9) . . ?
C16 N4 Co1 105.0(12) . . ?
N4 C15 C14 103.7(18) . . ?
C6 N2 C13A 80(2) . . ?
C6 N2 C7 94(2) . . ?
C13A N2 C7 144.1(18) . . ?
C6 N2 Co1 108.3(8) . . ?
C13A N2 Co1 120.0(16) . . ?
C7 N2 Co1 95.6(10) . . ?
C8 C7 N2 112.2(14) . . ?
C15 C14 C13A 133.9(19) . . ?
N2 C6 C5 119.9(14) . . ?
N2 C6 C13A 53.4(15) . . ?
C5 C6 C13A 127(3) . . ?
N2 C13A C14 103(2) . . ?
N2 C13A C6 46.5(13) . . ?
C14 C13A C6 146(2) . . ?
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
Co1 N1 2.036(6) . ?
Co1 N3 2.054(7) . ?
Co1 N4 2.159(10) . ?
Co1 N2 2.253(7) . ?
Co1 Cl1 2.282(3) . ?
C24 C29 1.379(10) . ?
C24 C25 1.402(10) . ?
C24 B1 1.652(9) . ?
N1 C5 1.319(13) . ?
N1 C1 1.379(11) . ?
C36 C37 1.380(10) . ?
C36 C41 1.409(10) . ?
C36 B1 1.653(9) . ?
C18 C19 1.388(10) . ?
C18 C23 1.425(11) . ?
C18 B1 1.641(9) . ?
N3 C8 1.304(18) . ?
N3 C12 1.301(18) . ?
C28 C27 1.353(13) . ?
C28 C29 1.392(11) . ?
C19 C20 1.378(12) . ?
C35 C34 1.374(12) . ?
C35 C30 1.387(10) . ?
C25 C26 1.392(11) . ?
C30 C31 1.396(11) . ?
C30 B1 1.638(10) . ?
C41 C40 1.402(12) . ?
C26 C27 1.381(14) . ?
C37 C38 1.403(12) . ?
C23 C22 1.367(12) . ?
C20 C21 1.430(16) . ?
C39 C40 1.385(17) . ?
C39 C38 1.390(18) . ?
C22 C21 1.365(17) . ?
C31 C32 1.426(13) . ?
C1 C2 1.415(16) . ?
C32 C33 1.345(17) . ?
C34 C33 1.373(17) . ?
C8 C9 1.32(2) . ?
C8 C7 1.40(5) . ?
C5 C6 1.447(19) . ?
C5 C4 1.453(16) . ?
C4 C3 1.27(2) . ?
C9 C10 1.37(4) . ?
C10 C11 1.46(5) . ?
C3 C2 1.38(2) . ?
C11 C12 1.40(2) . ?
N4 C17 1.27(2) . ?
N4 C15 1.55(4) . ?
N4 C16 1.55(3) . ?
C15 C14 1.59(6) . ?
N2 C6 1.369(19) . ?
N2 C13A 1.52(4) . ?
N2 C7 1.58(4) . ?
C14 C13A 1.63(4) . ?
C6 C13A 1.86(5) . ?
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
_geom_torsion_publ_flag
C23 C18 C19 C20 -0.6(12) . . . . ?
B1 C18 C19 C20 -177.8(8) . . . . ?
C29 C24 C25 C26 1.8(12) . . . . ?
B1 C24 C25 C26 -176.1(8) . . . . ?
C34 C35 C30 C31 -2.8(13) . . . . ?
C34 C35 C30 B1 -177.2(9) . . . . ?
C37 C36 C41 C40 1.9(10) . . . . ?
B1 C36 C41 C40 179.2(7) . . . . ?
C24 C25 C26 C27 -3.2(15) . . . . ?
C25 C24 C29 C28 -0.9(12) . . . . ?
B1 C24 C29 C28 177.1(7) . . . . ?
C27 C28 C29 C24 1.4(13) . . . . ?
C41 C36 C37 C38 -2.1(12) . . . . ?
B1 C36 C37 C38 -179.1(9) . . . . ?
C19 C18 C23 C22 -0.7(11) . . . . ?
B1 C18 C23 C22 176.7(7) . . . . ?
C29 C28 C27 C26 -2.6(13) . . . . ?
C25 C26 C27 C28 3.5(15) . . . . ?
C18 C19 C20 C21 0.6(15) . . . . ?
C38 C39 C40 C41 0.7(15) . . . . ?
C36 C41 C40 C39 -1.3(12) . . . . ?
C18 C23 C22 C21 1.9(14) . . . . ?
C23 C22 C21 C20 -1.8(16) . . . . ?
C19 C20 C21 C22 0.6(16) . . . . ?
C35 C30 C31 C32 2.6(16) . . . . ?
B1 C30 C31 C32 176.9(11) . . . . ?
C5 N1 C1 C2 3.6(16) . . . . ?
Co1 N1 C1 C2 179.3(9) . . . . ?
C30 C31 C32 C33 -2(2) . . . . ?
C40 C39 C38 C37 -0.8(17) . . . . ?
C36 C37 C38 C39 1.6(17) . . . . ?
C30 C35 C34 C33 2.6(16) . . . . ?
C12 N3 C8 C9 -3(3) . . . . ?
Co1 N3 C8 C9 176.5(17) . . . . ?
C12 N3 C8 C7 -158.2(18) . . . . ?
Co1 N3 C8 C7 21(2) . . . . ?
C35 C30 B1 C18 60.7(8) . . . . ?
C31 C30 B1 C18 -113.3(8) . . . . ?
C35 C30 B1 C36 -60.9(8) . . . . ?
C31 C30 B1 C36 125.1(8) . . . . ?
C35 C30 B1 C24 -178.4(7) . . . . ?
C31 C30 B1 C24 7.7(10) . . . . ?
C19 C18 B1 C30 -133.2(7) . . . . ?
C23 C18 B1 C30 49.7(8) . . . . ?
C19 C18 B1 C36 -11.7(9) . . . . ?
C23 C18 B1 C36 171.3(6) . . . . ?
C19 C18 B1 C24 104.8(7) . . . . ?
C23 C18 B1 C24 -72.3(8) . . . . ?
C37 C36 B1 C30 5.1(9) . . . . ?
C41 C36 B1 C30 -171.9(6) . . . . ?
C37 C36 B1 C18 -113.5(7) . . . . ?
C41 C36 B1 C18 69.5(7) . . . . ?
C37 C36 B1 C24 126.8(7) . . . . ?
C41 C36 B1 C24 -50.2(7) . . . . ?
C29 C24 B1 C30 68.1(8) . . . . ?
C25 C24 B1 C30 -114.1(7) . . . . ?
C29 C24 B1 C18 -173.3(7) . . . . ?
C25 C24 B1 C18 4.5(9) . . . . ?
C29 C24 B1 C36 -53.0(8) . . . . ?
C25 C24 B1 C36 124.8(7) . . . . ?
C1 N1 C5 C6 -178(2) . . . . ?
Co1 N1 C5 C6 6(2) . . . . ?
C1 N1 C5 C4 -1.2(16) . . . . ?
Co1 N1 C5 C4 -177.0(10) . . . . ?
N1 C5 C4 C3 -1(2) . . . . ?
C6 C5 C4 C3 176(2) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C35 C34 C33 C32 -2(2) . . . . ?
N3 C8 C9 C10 0(3) . . . . ?
C7 C8 C9 C10 154(2) . . . . ?
C8 C9 C10 C11 6(3) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C4 C3 C2 C1 2(2) . . . . ?
N1 C1 C2 C3 -4(2) . . . . ?
C9 C10 C11 C12 -9(4) . . . . ?
C8 N3 C12 C11 -2(3) . . . . ?
Co1 N3 C12 C11 179(2) . . . . ?
C10 C11 C12 N3 7(4) . . . . ?
C17 N4 C15 C14 61(2) . . . . ?
C16 N4 C15 C14 -178.0(16) . . . . ?
Co1 N4 C15 C14 -69.4(19) . . . . ?
N3 C8 C7 N2 -52(2) . . . . ?
C9 C8 C7 N2 148.2(15) . . . . ?
C6 N2 C7 C8 161.6(15) . . . . ?
C13A N2 C7 C8 -119(3) . . . . ?
Co1 N2 C7 C8 52.8(15) . . . . ?
N4 C15 C14 C13A 49(3) . . . . ?
C13A N2 C6 C5 116(3) . . . . ?
C7 N2 C6 C5 -100(3) . . . . ?
Co1 N2 C6 C5 -2(4) . . . . ?
C7 N2 C6 C13A 144.2(17) . . . . ?
Co1 N2 C6 C13A -118.5(16) . . . . ?
N1 C5 C6 N2 -2(4) . . . . ?
C4 C5 C6 N2 -179(2) . . . . ?
N1 C5 C6 C13A 63(3) . . . . ?
C4 C5 C6 C13A -114(2) . . . . ?
C6 N2 C13A C14 -162(2) . . . . ?
C7 N2 C13A C14 115(4) . . . . ?
Co1 N2 C13A C14 -56(2) . . . . ?
C7 N2 C13A C6 -83(3) . . . . ?
Co1 N2 C13A C6 105.5(14) . . . . ?
C15 C14 C13A N2 18(4) . . . . ?
C15 C14 C13A C6 -6(7) . . . . ?
C5 C6 C13A N2 -103(2) . . . . ?
N2 C6 C13A C14 33(4) . . . . ?
C5 C6 C13A C14 -69(5) . . . . ?
