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#$Date: 2024-04-11 04:24:59 +0300 (Thu, 11 Apr 2024) $
#$Revision: 291174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248395.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_7248395
loop_
_publ_author_name
'Hannachi, Anissa'
'El Bakri, Youness'
'Saravanan, Kandasamy'
'Gómez-García, Carlos J.'
'Abuelizz, Hatem A.'
'Al-Salahi, Rashad'
'Smirani, Wajda'
_publ_section_title
;
 Metamagnetism and canted antiferromagnetic ordering in two monomeric CoII
 complexes with 1-(2-pyrimidyl)piperazine. Hirshfeld surface analysis and
 theoretical studies
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              11557
_journal_page_last               11569
_journal_paper_doi               10.1039/D4RA00716F
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C18 H24 Co N10 S2'
_chemical_formula_sum            'C18 H24 Co N10 S2'
_chemical_formula_weight         503.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc20vqrc
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-11 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.878(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6697(19)
_cell_length_b                   13.3392(10)
_cell_length_c                   15.2344(9)
_cell_measurement_reflns_used    4721
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.407
_cell_volume                     4510.5(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker, 2008)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXL-2016/6
_computing_publication_material  SHELXL-2016/6
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD with APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8370
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         1.781
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker, 2012)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+11.0786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3494
_reflns_number_total             5554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra00716f2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7248395
_shelx_shelxl_version_number     2016/6
_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   0.786
_shelx_estimated_absorpt_t_max   0.876
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.26143(2) 0.51422(3) 0.34466(3) 0.02566(13) Uani 1 1 d . . . . .
S1 S 0.25996(5) 0.37172(7) 0.62851(7) 0.0367(3) Uani 1 1 d . . . . .
S2 S 0.25288(4) 0.85620(6) 0.40693(6) 0.0277(2) Uani 1 1 d . . . . .
N1 N 0.33188(13) 0.4586(2) 0.3239(2) 0.0233(6) Uani 1 1 d D . . . .
H1 H 0.3171(14) 0.458(3) 0.2592(13) 0.028 Uiso 1 1 d D U . . .
N4 N 0.44903(13) 0.3741(2) 0.3724(2) 0.0291(7) Uani 1 1 d . . . . .
N8 N 0.54739(14) 0.3940(3) 0.3925(2) 0.0368(8) Uani 1 1 d . . . . .
N12 N 0.50382(14) 0.2304(2) 0.3799(2) 0.0369(8) Uani 1 1 d . . . . .
N13 N 0.26521(15) 0.4521(2) 0.4634(2) 0.0343(8) Uani 1 1 d . . . . .
N15 N 0.26103(14) 0.6595(2) 0.3525(2) 0.0310(7) Uani 1 1 d . . . . .
N1A N 0.18316(13) 0.4651(2) 0.2336(2) 0.0260(7) Uani 1 1 d D . . . .
H1A H 0.1907(15) 0.466(3) 0.1805(18) 0.031 Uiso 1 1 d D U . . .
N4A N 0.06311(14) 0.3843(2) 0.1571(2) 0.0356(8) Uani 1 1 d . . . . .
N8A N 0.00270(14) 0.2457(2) 0.1390(2) 0.0360(8) Uani 1 1 d . . . . .
N12A N -0.03921(15) 0.4114(3) 0.1019(2) 0.0390(8) Uani 1 1 d . . . . .
C2 C 0.38697(16) 0.5208(3) 0.3632(3) 0.0325(8) Uani 1 1 d . . . . .
H2A H 0.402202 0.526263 0.434819 0.039 Uiso 1 1 calc R U . . .
H2B H 0.376795 0.589084 0.335393 0.039 Uiso 1 1 calc R U . . .
C3 C 0.43596(17) 0.4781(3) 0.3402(3) 0.0358(9) Uani 1 1 d . . . . .
H3A H 0.423173 0.481712 0.268955 0.043 Uiso 1 1 calc R U . . .
H3B H 0.472972 0.518856 0.372964 0.043 Uiso 1 1 calc R U . . .
C5 C 0.39682(16) 0.3082(3) 0.3428(3) 0.0299(8) Uani 1 1 d . . . . .
H5A H 0.409230 0.243610 0.378100 0.036 Uiso 1 1 calc R U . . .
H5B H 0.380489 0.294229 0.272054 0.036 Uiso 1 1 calc R U . . .
C6 C 0.34841(16) 0.3561(3) 0.3648(3) 0.0278(8) Uani 1 1 d . . . . .
H6A H 0.312005 0.313245 0.337759 0.033 Uiso 1 1 calc R U . . .
H6B H 0.362733 0.359192 0.436368 0.033 Uiso 1 1 calc R U . . .
C7 C 0.50241(16) 0.3315(3) 0.3822(2) 0.0304(9) Uani 1 1 d . . . . .
C9 C 0.59868(18) 0.3500(3) 0.4043(3) 0.0400(10) Uani 1 1 d . . . . .
H9 H 0.632064 0.391386 0.413511 0.048 Uiso 1 1 calc R U . . .
C10 C 0.60575(18) 0.2480(3) 0.4039(3) 0.0394(10) Uani 1 1 d . . . . .
H10 H 0.642659 0.218452 0.411875 0.047 Uiso 1 1 calc R U . . .
C11 C 0.55646(18) 0.1909(3) 0.3913(3) 0.0404(10) Uani 1 1 d . . . . .
H11 H 0.559880 0.119990 0.390555 0.049 Uiso 1 1 calc R U . . .
C14 C 0.26320(16) 0.4181(2) 0.5323(3) 0.0271(8) Uani 1 1 d . . . . .
C16 C 0.25713(15) 0.7410(3) 0.3753(2) 0.0240(8) Uani 1 1 d . . . . .
C2A C 0.17086(16) 0.3596(2) 0.2514(2) 0.0272(8) Uani 1 1 d . . . . .
H2A1 H 0.168616 0.356071 0.314649 0.033 Uiso 1 1 calc R U . . .
H2A2 H 0.204882 0.316857 0.256320 0.033 Uiso 1 1 calc R U . . .
C3A C 0.11331(16) 0.3185(3) 0.1727(3) 0.0349(9) Uani 1 1 d . . . . .
H3A1 H 0.117512 0.311902 0.111195 0.042 Uiso 1 1 calc R U . . .
H3A2 H 0.105429 0.251104 0.191678 0.042 Uiso 1 1 calc R U . . .
C5A C 0.07253(18) 0.4882(3) 0.1364(3) 0.0438(10) Uani 1 1 d . . . . .
H5A1 H 0.038234 0.529985 0.131846 0.053 Uiso 1 1 calc R U . . .
H5A2 H 0.074712 0.491790 0.073122 0.053 Uiso 1 1 calc R U . . .
C6A C 0.13025(17) 0.5274(3) 0.2165(3) 0.0371(9) Uani 1 1 d . . . . .
H6A1 H 0.137438 0.596200 0.199452 0.045 Uiso 1 1 calc R U . . .
H6A2 H 0.125548 0.531507 0.277694 0.045 Uiso 1 1 calc R U . . .
C7A C 0.00679(17) 0.3461(3) 0.1317(3) 0.0328(9) Uani 1 1 d . . . . .
C9A C -0.05189(19) 0.2118(3) 0.1193(3) 0.0430(11) Uani 1 1 d . . . . .
H9A H -0.056583 0.141863 0.125681 0.052 Uiso 1 1 calc R U . . .
C10A C -0.1022(2) 0.2716(3) 0.0901(3) 0.0439(11) Uani 1 1 d . . . . .
H10A H -0.140691 0.245186 0.077086 0.053 Uiso 1 1 calc R U . . .
C11A C -0.09309(18) 0.3721(4) 0.0809(3) 0.0442(11) Uani 1 1 d . . . . .
H11A H -0.126955 0.415629 0.058597 0.053 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.poly.2018.12.039 2018
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
N15 Co1 N13 111.44(12) . . ?
N15 Co1 N1 113.63(12) . . ?
N13 Co1 N1 106.83(12) . . ?
N15 Co1 N1A 110.06(12) . . ?
N13 Co1 N1A 106.06(12) . . ?
N1 Co1 N1A 108.47(11) . . ?
C2 N1 C6 108.2(3) . . ?
C2 N1 Co1 115.4(2) . . ?
C6 N1 Co1 111.6(2) . . ?
C2 N1 H1 108(2) . . ?
C6 N1 H1 111(2) . . ?
Co1 N1 H1 102(2) . . ?
C7 N4 C5 117.2(3) . . ?
C7 N4 C3 119.2(3) . . ?
C5 N4 C3 115.7(3) . . ?
C9 N8 C7 115.4(4) . . ?
C11 N12 C7 115.1(4) . . ?
C14 N13 Co1 174.9(3) . . ?
C16 N15 Co1 163.5(3) . . ?
C6A N1A C2A 109.3(3) . . ?
C6A N1A Co1 114.2(2) . . ?
C2A N1A Co1 110.3(2) . . ?
C6A N1A H1A 110(2) . . ?
C2A N1A H1A 109(2) . . ?
Co1 N1A H1A 104(2) . . ?
C7A N4A C3A 120.7(3) . . ?
C7A N4A C5A 121.9(3) . . ?
C3A N4A C5A 113.8(3) . . ?
C9A N8A C7A 115.1(4) . . ?
C11A N12A C7A 115.7(4) . . ?
N1 C2 C3 112.5(3) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N4 C3 C2 111.2(3) . . ?
N4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N4 C5 C6 110.6(3) . . ?
N4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 113.3(3) . . ?
N1 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N8 C7 N12 126.5(3) . . ?
N8 C7 N4 117.2(3) . . ?
N12 C7 N4 116.3(3) . . ?
N8 C9 C10 123.5(4) . . ?
N8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C11 116.3(4) . . ?
C9 C10 H10 121.8 . . ?
C11 C10 H10 121.8 . . ?
N12 C11 C10 123.2(4) . . ?
N12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
N13 C14 S1 179.4(4) . . ?
N15 C16 S2 178.8(3) . . ?
N1A C2A C3A 113.2(3) . . ?
N1A C2A H2A1 108.9 . . ?
C3A C2A H2A1 108.9 . . ?
N1A C2A H2A2 108.9 . . ?
C3A C2A H2A2 108.9 . . ?
H2A1 C2A H2A2 107.7 . . ?
N4A C3A C2A 110.6(3) . . ?
N4A C3A H3A1 109.5 . . ?
C2A C3A H3A1 109.5 . . ?
N4A C3A H3A2 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 108.1 . . ?
N4A C5A C6A 109.7(3) . . ?
N4A C5A H5A1 109.7 . . ?
C6A C5A H5A1 109.7 . . ?
N4A C5A H5A2 109.7 . . ?
C6A C5A H5A2 109.7 . . ?
H5A1 C5A H5A2 108.2 . . ?
N1A C6A C5A 113.5(3) . . ?
N1A C6A H6A1 108.9 . . ?
C5A C6A H6A1 108.9 . . ?
N1A C6A H6A2 108.9 . . ?
C5A C6A H6A2 108.9 . . ?
H6A1 C6A H6A2 107.7 . . ?
N12A C7A N8A 126.1(4) . . ?
N12A C7A N4A 117.3(4) . . ?
N8A C7A N4A 116.6(3) . . ?
N8A C9A C10A 124.0(4) . . ?
N8A C9A H9A 118.0 . . ?
C10A C9A H9A 118.0 . . ?
C9A C10A C11A 115.7(4) . . ?
C9A C10A H10A 122.1 . . ?
C11A C10A H10A 122.1 . . ?
N12A C11A C10A 123.3(4) . . ?
N12A C11A H11A 118.4 . . ?
C10A C11A H11A 118.4 . . ?
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 N15 1.941(3) . ?
Co1 N13 1.955(3) . ?
Co1 N1 2.037(3) . ?
Co1 N1A 2.042(3) . ?
S1 C14 1.625(4) . ?
S2 C16 1.627(4) . ?
N1 C2 1.478(4) . ?
N1 C6 1.483(4) . ?
N1 H1 0.890(17) . ?
N4 C7 1.381(4) . ?
N4 C5 1.459(4) . ?
N4 C3 1.461(5) . ?
N8 C9 1.334(5) . ?
N8 C7 1.342(5) . ?
N12 C11 1.341(5) . ?
N12 C7 1.350(5) . ?
N13 C14 1.164(4) . ?
N15 C16 1.159(4) . ?
N1A C6A 1.472(4) . ?
N1A C2A 1.489(4) . ?
N1A H1A 0.906(17) . ?
N4A C7A 1.367(5) . ?
N4A C3A 1.450(5) . ?
N4A C5A 1.463(5) . ?
N8A C9A 1.325(5) . ?
N8A C7A 1.352(5) . ?
N12A C11A 1.332(5) . ?
N12A C7A 1.343(5) . ?
C2 C3 1.509(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.515(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 C10 1.372(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C2A C3A 1.506(5) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C5A C6A 1.508(5) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C9A C10A 1.375(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.377(6) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 S1 0.890(17) 2.95(3) 3.539(3) 126(3) 6_565
N1 H1 S2 0.890(17) 2.72(2) 3.491(3) 146(3) 4_545
N1A H1A S2 0.906(17) 2.74(3) 3.483(3) 140(3) 4_545
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
C6 N1 C2 C3 57.6(4) . . . . ?
Co1 N1 C2 C3 -176.7(2) . . . . ?
C7 N4 C3 C2 -162.4(3) . . . . ?
C5 N4 C3 C2 49.4(4) . . . . ?
N1 C2 C3 N4 -53.9(4) . . . . ?
C7 N4 C5 C6 162.7(3) . . . . ?
C3 N4 C5 C6 -48.5(4) . . . . ?
C2 N1 C6 C5 -57.3(4) . . . . ?
Co1 N1 C6 C5 174.7(2) . . . . ?
N4 C5 C6 N1 52.7(4) . . . . ?
C9 N8 C7 N12 -2.1(5) . . . . ?
C9 N8 C7 N4 178.3(3) . . . . ?
C11 N12 C7 N8 1.6(5) . . . . ?
C11 N12 C7 N4 -178.9(3) . . . . ?
C5 N4 C7 N8 168.6(3) . . . . ?
C3 N4 C7 N8 21.0(5) . . . . ?
C5 N4 C7 N12 -11.0(5) . . . . ?
C3 N4 C7 N12 -158.6(3) . . . . ?
C7 N8 C9 C10 1.6(5) . . . . ?
N8 C9 C10 C11 -0.6(6) . . . . ?
C7 N12 C11 C10 -0.4(5) . . . . ?
C9 C10 C11 N12 0.0(6) . . . . ?
C6A N1A C2A C3A 53.1(4) . . . . ?
Co1 N1A C2A C3A 179.4(2) . . . . ?
C7A N4A C3A C2A -146.3(3) . . . . ?
C5A N4A C3A C2A 54.5(4) . . . . ?
N1A C2A C3A N4A -53.5(4) . . . . ?
C7A N4A C5A C6A 146.2(3) . . . . ?
C3A N4A C5A C6A -54.9(4) . . . . ?
C2A N1A C6A C5A -54.1(4) . . . . ?
Co1 N1A C6A C5A -178.1(2) . . . . ?
N4A C5A C6A N1A 54.9(4) . . . . ?
C11A N12A C7A N8A 2.3(5) . . . . ?
C11A N12A C7A N4A -177.8(3) . . . . ?
C9A N8A C7A N12A -3.8(5) . . . . ?
C9A N8A C7A N4A 176.3(3) . . . . ?
C3A N4A C7A N12A -168.5(3) . . . . ?
C5A N4A C7A N12A -11.0(5) . . . . ?
C3A N4A C7A N8A 11.4(5) . . . . ?
C5A N4A C7A N8A 168.9(3) . . . . ?
C7A N8A C9A C10A 2.2(5) . . . . ?
N8A C9A C10A C11A 0.6(6) . . . . ?
C7A N12A C11A C10A 0.9(5) . . . . ?
C9A C10A C11A N12A -2.3(6) . . . . ?
