#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/65/7056555.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_7056555
loop_
_publ_author_name
'Li, Xiaoqin'
'Ma, Dan'
'Cao, Bingran'
'Lu, Ying'
_publ_section_title
;
 Windmill-type mixed-metal clusters containing schiff-base ligands as
 efficient catalyst for cyclohexene oxidation
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              11619
_journal_page_last               11625
_journal_paper_doi               10.1039/C7NJ02359F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C84 H102 Cl6 Cu7 Mn2 N12 O21'
_chemical_formula_weight         2383.21
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-23 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.3264(3)
_cell_length_b                   22.3264(3)
_cell_length_c                   16.4388(6)
_cell_measurement_reflns_used    7623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6876
_cell_measurement_theta_min      2.6927
_cell_volume                     7096.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8603
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.050
_exptl_absorpt_coefficient_mu    2.043
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
_exptl_crystal_F_000             3639
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.522
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0511
_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)+(0.0579P)²+83.7578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2180
_reflns_number_total             2769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj02359f2.cif
_cod_data_source_block           qq
_cod_database_code               7056555
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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   0.674
_shelx_estimated_absorpt_t_max   0.698
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mn1 Mn 0.0000 0.0000 0.22448(9) 0.0344(3) Uani 1 3 d S T P . .
Cu1 Cu -0.47210(3) -0.14078(3) 0.19513(4) 0.0335(2) Uani 1 1 d . . . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0371(4) Uani 1 6 d S T P . .
Cl1 Cl -0.55343(8) -0.16440(10) 0.09708(9) 0.0583(5) Uani 1 1 d . . . . .
O1 O -0.40666(18) -0.1281(2) 0.1134(2) 0.0392(9) Uani 1 1 d . . . . .
O2 O -0.0994(2) -0.0330(3) 0.2094(4) 0.0750(15) Uani 1 1 d . U . . .
O3 O -0.0882(3) -0.0238(3) 0.0753(4) 0.0911(18) Uani 1 1 d . U . . .
N1 N -0.5355(2) -0.1447(2) 0.2832(3) 0.0385(10) Uani 1 1 d . . . . .
H1A H -0.5581 -0.1230 0.2664 0.046 Uiso 1 1 d R U . A .
H1B H -0.5670 -0.1892 0.2941 0.046 Uiso 1 1 d R U . . .
N2 N -0.4028(2) -0.1058(3) 0.2820(3) 0.0512(14) Uani 1 1 d . . . . .
C7 C -0.3386(3) -0.0874(3) 0.2744(3) 0.0472(15) Uani 1 1 d . . . . .
H7 H -0.3115 -0.0742 0.3212 0.057 Uiso 1 1 calc R U . . .
C8 C -0.3057(3) -0.0859(3) 0.1985(3) 0.0356(12) Uani 1 1 d . . . . .
C9 C -0.2344(3) -0.0638(3) 0.2022(4) 0.0404(13) Uani 1 1 d . . . . .
H9 H -0.2122 -0.0527 0.2524 0.048 Uiso 1 1 calc R U . . .
C10 C -0.1974(3) -0.0584(3) 0.1333(4) 0.0433(14) Uani 1 1 d . . . . .
C11 C -0.2317(3) -0.0744(4) 0.0586(4) 0.0576(18) Uani 1 1 d . . . . .
H11 H -0.2068 -0.0691 0.0113 0.069 Uiso 1 1 calc R U . . .
C12 C -0.3007(3) -0.0974(3) 0.0532(4) 0.0536(16) Uani 1 1 d . . . . .
H12 H -0.3220 -0.1086 0.0025 0.064 Uiso 1 1 calc R U . . .
C13 C -0.3405(3) -0.1047(3) 0.1231(3) 0.0373(12) Uani 1 1 d . . . . .
C14 C -0.1226(3) -0.0364(3) 0.1389(5) 0.0603(19) Uani 1 1 d . . . . .
O2W O 0.0000 0.0000 0.5000 0.117(4) Uani 1 6 d GS TU P . .
H2WB H -0.0480 -0.0164 0.5110 0.176 Uiso 0.1667 1 d R U P . .
H2WA H 0.0103 -0.0362 0.5110 0.176 Uiso 0.1667 1 d R U P . .
C1 C -0.4906(4) -0.0998(6) 0.3533(4) 0.021(2) Uani 0.528(13) 1 d D U P A 1
H1 H -0.4683 -0.0509 0.3382 0.025 Uiso 0.528(13) 1 calc R U P A 1
C2 C -0.5339(3) -0.1128(3) 0.4297(3) 0.0490(15) Uani 0.528(13) 1 d D U P A 1
H2A H -0.5525 -0.0818 0.4291 0.059 Uiso 0.528(13) 1 calc R U P A 1
H2B H -0.5728 -0.1597 0.4273 0.059 Uiso 0.528(13) 1 calc R U P A 1
C3 C -0.4978(6) -0.1040(11) 0.5077(6) 0.087(6) Uani 0.528(13) 1 d D U P A 1
H3A H -0.5067 -0.1488 0.5269 0.104 Uiso 0.528(13) 1 calc R U P A 1
H3B H -0.5162 -0.0855 0.5478 0.104 Uiso 0.528(13) 1 calc R U P A 1
C4 C -0.4216(6) -0.0567(9) 0.5004(9) 0.082(6) Uani 0.528(13) 1 d D U P A 1
H4A H -0.4001 -0.0572 0.5515 0.098 Uiso 0.528(13) 1 calc R U P A 1
H4B H -0.4128 -0.0100 0.4919 0.098 Uiso 0.528(13) 1 calc R U P A 1
C5 C -0.3874(3) -0.0748(4) 0.4322(3) 0.0573(17) Uani 0.528(13) 1 d D U P A 1
H5A H -0.3525 -0.0322 0.4071 0.069 Uiso 0.528(13) 1 calc R U P A 1
H5B H -0.3640 -0.0974 0.4556 0.069 Uiso 0.528(13) 1 calc R U P A 1
C6 C -0.4359(4) -0.1209(4) 0.3668(5) 0.019(2) Uani 0.528(13) 1 d D U P A 1
H6 H -0.4568 -0.1700 0.3811 0.023 Uiso 0.528(13) 1 calc R U P A 1
C6A C -0.4276(5) -0.0821(8) 0.3550(5) 0.053(4) Uani 0.472(13) 1 d D U P A 2
H6A H -0.4218 -0.0366 0.3420 0.064 Uiso 0.472(13) 1 calc R U P A 2
C3A C -0.4817(5) -0.0652(6) 0.4949(6) 0.037(3) Uani 0.472(13) 1 d D U P A 2
H3AA H -0.4585 -0.0176 0.4762 0.045 Uiso 0.472(13) 1 calc R U P A 2
H3AB H -0.5060 -0.0679 0.5449 0.045 Uiso 0.472(13) 1 calc R U P A 2
C1A C -0.5031(5) -0.1323(8) 0.3608(8) 0.052(5) Uani 0.472(13) 1 d D U P A 2
H1AA H -0.5068 -0.1763 0.3769 0.062 Uiso 0.472(13) 1 calc R U P A 2
C4A C -0.4286(6) -0.0877(8) 0.5106(5) 0.042(4) Uani 0.472(13) 1 d D U P A 2
H4AA H -0.3982 -0.0612 0.5549 0.050 Uiso 0.472(13) 1 calc R U P A 2
H4AB H -0.4515 -0.1364 0.5248 0.050 Uiso 0.472(13) 1 calc R U P A 2
C2A C -0.5339(3) -0.1128(3) 0.4297(3) 0.0490(15) Uani 0.472(13) 1 d D U P A 2
H2AA H -0.5685 -0.1549 0.4561 0.059 Uiso 0.472(13) 1 calc R U P A 2
H2AB H -0.5574 -0.0898 0.4075 0.059 Uiso 0.472(13) 1 calc R U P A 2
C5A C -0.3874(3) -0.0748(4) 0.4322(3) 0.0573(17) Uani 0.472(13) 1 d D U P A 2
H5AA H -0.3477 -0.0285 0.4341 0.069 Uiso 0.472(13) 1 calc R U P A 2
H5AB H -0.3703 -0.1070 0.4298 0.069 Uiso 0.472(13) 1 calc R U P A 2
O1W O 0.0260(10) 0.0363(9) 0.3489(10) 0.099(4) Uani 0.3333 1 d . U P . .
H1WA H 0.0575 0.0798 0.3633 0.148 Uiso 0.3333 1 d R U P . .
H1WC H 0.0000 0.0000 0.3853 0.148 Uiso 1 3 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O2 Mn1 O2 118.44(8) 3 2
O2 Mn1 O2 118.44(8) 3 .
O2 Mn1 O2 118.44(8) 2 .
O2 Mn1 O1W 107.4(6) 3 3
O2 Mn1 O1W 77.8(5) 2 3
O2 Mn1 O1W 105.6(7) . 3
O2 Mn1 O1W 77.8(5) 3 .
O2 Mn1 O1W 105.6(7) 2 .
O2 Mn1 O1W 107.4(6) . .
O1W Mn1 O1W 33.6(7) 3 .
O2 Mn1 O1W 105.6(7) 3 2
O2 Mn1 O1W 107.4(6) 2 2
O2 Mn1 O1W 77.8(5) . 2
O1W Mn1 O1W 33.6(7) 3 2
O1W Mn1 O1W 33.6(7) . 2
O1 Cu1 N2 93.46(16) . .
O1 Cu1 N1 174.65(18) . .
N2 Cu1 N1 83.69(18) . .
O1 Cu1 Cl1 89.94(12) . .
N2 Cu1 Cl1 170.11(18) . .
N1 Cu1 Cl1 92.15(13) . .
O1 Cu1 Cl1 93.11(13) . 14_445
N2 Cu1 Cl1 87.18(18) . 14_445
N1 Cu1 Cl1 91.27(15) . 14_445
Cl1 Cu1 Cl1 101.92(9) . 14_445
O3 Cu2 O3 89.7(3) . 12
O3 Cu2 O3 90.3(3) . 3
O3 Cu2 O3 180.0(5) 12 3
O3 Cu2 O3 180.00(19) . 10
O3 Cu2 O3 90.3(3) 12 10
O3 Cu2 O3 89.7(3) 3 10
O3 Cu2 O3 89.7(3) . 11
O3 Cu2 O3 90.3(3) 12 11
O3 Cu2 O3 89.7(3) 3 11
O3 Cu2 O3 90.3(3) 10 11
O3 Cu2 O3 90.3(3) . 2
O3 Cu2 O3 89.7(3) 12 2
O3 Cu2 O3 90.3(3) 3 2
O3 Cu2 O3 89.7(3) 10 2
O3 Cu2 O3 180.0(3) 11 2
Cu1 Cl1 Cu1 116.83(6) . 15_455
C13 O1 Cu1 127.2(3) . .
C14 O2 Mn1 119.5(5) . .
C14 O3 Cu2 157.5(6) . .
C1A N1 Cu1 111.3(5) . .
C1 N1 Cu1 107.5(3) . .
C7 N2 C6A 120.4(5) . .
C7 N2 C6 119.7(5) . .
C7 N2 Cu1 126.2(4) . .
C6A N2 Cu1 111.1(4) . .
C6 N2 Cu1 112.1(3) . .
N2 C7 C8 124.4(5) . .
C13 C8 C9 119.9(5) . .
C13 C8 C7 123.8(5) . .
C9 C8 C7 116.3(5) . .
C10 C9 C8 121.3(5) . .
C9 C10 C11 118.3(5) . .
C9 C10 C14 120.4(6) . .
C11 C10 C14 121.3(6) . .
C12 C11 C10 121.8(5) . .
C11 C12 C13 121.2(6) . .
O1 C13 C8 124.7(5) . .
O1 C13 C12 117.9(5) . .
C8 C13 C12 117.4(5) . .
O3 C14 O2 124.8(7) . .
O3 C14 C10 119.2(8) . .
O2 C14 C10 116.0(6) . .
C2 C1 N1 110.6(6) . .
C2 C1 C6 110.5(6) . .
N1 C1 C6 105.7(6) . .
C3 C2 C1 116.1(6) . .
C2 C3 C4 112.2(10) . .
C3 C4 C5 114.7(9) . .
C6 C5 C4 115.0(6) . .
C5 C6 C1 107.8(6) . .
C5 C6 N2 113.3(6) . .
C1 C6 N2 99.8(6) . .
C1A C6A C5A 114.4(9) . .
C1A C6A N2 105.1(8) . .
C5A C6A N2 113.5(9) . .
C4A C3A C2A 109.4(8) . .
N1 C1A C6A 111.2(10) . .
N1 C1A C2A 118.2(9) . .
C6A C1A C2A 110.0(8) . .
C5A C4A C3A 106.8(7) . .
C1A C2A C3A 115.2(6) . .
C6A C5A C4A 114.8(6) . .
O1W O1W O1W 60.002(4) 3 2
O1W O1W Mn1 73.2(4) 3 .
O1W O1W Mn1 73.2(4) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.972(5) 3
Mn1 O2 1.972(5) 2
Mn1 O2 1.972(5) .
Mn1 O1W 2.170(17) 3
Mn1 O1W 2.170(17) .
Mn1 O1W 2.170(17) 2
Cu1 O1 1.898(3) .
Cu1 N2 1.958(5) .
Cu1 N1 1.995(4) .
Cu1 Cl1 2.2839(15) .
Cu1 Cl1 2.8932(17) 14_445
Cu2 O3 2.155(4) .
Cu2 O3 2.155(4) 12
Cu2 O3 2.155(4) 3
Cu2 O3 2.155(4) 10
Cu2 O3 2.155(4) 11
Cu2 O3 2.155(4) 2
Cl1 Cu1 2.8934(17) 15_455
O1 C13 1.307(6) .
O2 C14 1.257(9) .
O3 C14 1.244(9) .
N1 C1A 1.423(14) .
N1 C1 1.527(10) .
N2 C7 1.284(7) .
N2 C6A 1.523(12) .
N2 C6 1.536(9) .
C7 C8 1.439(7) .
C8 C13 1.411(8) .
C8 C9 1.412(7) .
C9 C10 1.372(8) .
C10 C11 1.396(9) .
C10 C14 1.489(8) .
C11 C12 1.361(9) .
C12 C13 1.412(7) .
C1 C2 1.522(7) .
C1 C6 1.529(8) .
C2 C3 1.475(9) .
C3 C4 1.493(9) .
C4 C5 1.521(9) .
C5 C6 1.507(7) .
C6A C1A 1.490(9) .
C6A C5A 1.515(9) .
C3A C4A 1.524(9) .
C3A C2A 1.549(8) .
C1A C2A 1.497(9) .
C4A C5A 1.524(8) .
O1W O1W 1.25(3) 3
O1W O1W 1.25(3) 2
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
N2 Cu1 O1 C13 1.2(5) .
Cl1 Cu1 O1 C13 171.9(4) .
Cl1 Cu1 O1 C13 -86.2(4) 14_445
C6A N2 C7 C8 -157.7(9) .
C6 N2 C7 C8 166.4(6) .
Cu1 N2 C7 C8 3.8(10) .
N2 C7 C8 C13 -0.2(10) .
N2 C7 C8 C9 179.6(6) .
C13 C8 C9 C10 1.8(8) .
C7 C8 C9 C10 -178.0(5) .
C8 C9 C10 C11 0.8(9) .
C8 C9 C10 C14 -178.8(5) .
C9 C10 C11 C12 -2.5(10) .
C14 C10 C11 C12 177.1(6) .
C10 C11 C12 C13 1.5(11) .
Cu1 O1 C13 C8 1.5(8) .
Cu1 O1 C13 C12 -178.1(4) .
C9 C8 C13 O1 177.5(5) .
C7 C8 C13 O1 -2.6(9) .
C9 C8 C13 C12 -2.8(8) .
C7 C8 C13 C12 177.0(6) .
C11 C12 C13 O1 -179.1(6) .
C11 C12 C13 C8 1.2(9) .
Cu2 O3 C14 O2 6.7(19) .
Cu2 O3 C14 C10 -172.1(10) .
Mn1 O2 C14 O3 4.2(10) .
Mn1 O2 C14 C10 -177.0(4) .
C9 C10 C14 O3 -171.4(6) .
C11 C10 C14 O3 9.0(9) .
C9 C10 C14 O2 9.6(9) .
C11 C10 C14 O2 -169.9(6) .
Cu1 N1 C1 C2 -167.2(5) .
Cu1 N1 C1 C6 -47.6(7) .
N1 C1 C2 C3 149.5(11) .
C6 C1 C2 C3 32.9(13) .
C1 C2 C3 C4 24(2) .
C2 C3 C4 C5 -52(2) .
C3 C4 C5 C6 19(2) .
C4 C5 C6 C1 37.2(12) .
C4 C5 C6 N2 146.6(11) .
C2 C1 C6 C5 -63.8(9) .
N1 C1 C6 C5 176.6(6) .
C2 C1 C6 N2 177.8(6) .
N1 C1 C6 N2 58.1(7) .
C7 N2 C6 C5 35.4(9) .
Cu1 N2 C6 C5 -159.7(5) .
C7 N2 C6 C1 149.7(7) .
Cu1 N2 C6 C1 -45.4(7) .
C7 N2 C6A C1A -158.9(11) .
Cu1 N2 C6A C1A 37.0(13) .
C7 N2 C6A C5A -33.2(14) .
Cu1 N2 C6A C5A 162.7(7) .
Cu1 N1 C1A C6A 33.8(14) .
Cu1 N1 C1A C2A 162.4(9) .
C5A C6A C1A N1 -170.6(10) .
N2 C6A C1A N1 -45.4(16) .
C5A C6A C1A C2A 56.5(18) .
N2 C6A C1A C2A -178.3(10) .
C2A C3A C4A C5A 65.4(12) .
N1 C1A C2A C3A -149.5(10) .
C6A C1A C2A C3A -20.3(17) .
C4A C3A C2A C1A -39.8(13) .
C1A C6A C5A C4A -29.6(16) .
N2 C6A C5A C4A -150.2(10) .
C3A C4A C5A C6A -31.1(13) .
