#------------------------------------------------------------------------------
#$Date: 2022-11-01 11:10:51 +0200 (Tue, 01 Nov 2022) $
#$Revision: 278888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711623.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_7711623
loop_
_publ_author_name
'Qin, Yuanyuan'
'Wu, Yuewei'
'Luo, Shuchang'
'Xi, Jing'
'Guo, Yan'
'Ding, Yi'
'Zhang, Jun'
'Liu, Xiangyu'
_publ_section_title
;
 Modulation of the magnetic dynamics of pentagonal-bipyramidal Co(II)
 complexes by fine-tuning the coordination microenvironment.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02345h
_journal_year                    2022
_chemical_formula_moiety         'C13 H21 Co N5 O4, 2(N O3)'
_chemical_formula_sum            'C13 H21 Co N7 O10'
_chemical_formula_weight         494.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.489(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6670(19)
_cell_length_b                   15.405(3)
_cell_length_c                   18.209(5)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.61
_cell_volume                     2136.9(9)
_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_temperature      296.0
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10263
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.419
_diffrn_reflns_theta_min         1.736
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1454P)²+4.9210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.2766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3629
_reflns_number_total             4738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02345h2.cif
_cod_data_source_block           wy17
_cod_database_code               7711623
_shelx_shelxl_version_number     2018/3
_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_max   0.918
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9893(7)
 0.0107(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 C12-H9
 1.888343 with sigma of 0.02
 Co01-H9
 2.730436 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C2(H2), C3(H3A), C4(H4), C8(H8), C11(H11)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
4.c Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co01 Co 0.68660(9) 0.80327(4) 0.47100(4) 0.0377(3) Uani 1 1 d D . . . .
O1 O 0.7501(7) 0.9125(3) 0.3992(2) 0.0569(11) Uani 1 1 d . . . . .
O2 O 0.5938(7) 0.9159(3) 0.5241(3) 0.0605(12) Uani 1 1 d . . . . .
O3 O 0.9439(8) 0.7270(3) 0.6841(3) 0.0710(15) Uani 1 1 d . . . . .
O4 O 1.0828(7) 0.6717(3) 0.5996(2) 0.0640(13) Uani 1 1 d . . . . .
O5 O 1.0502(11) 0.6002(3) 0.6992(3) 0.094(2) Uani 1 1 d . . . . .
O9 O 0.9431(6) 0.8188(3) 0.5292(3) 0.0533(10) Uani 1 1 d D . . . .
H9 H 1.002(5) 0.7760(10) 0.549(3) 0.080 Uiso 1 1 d DR . . . .
O10 O 0.4349(7) 0.7918(3) 0.4092(3) 0.0694(14) Uani 1 1 d . . . . .
H10 H 0.405858 0.744769 0.390604 0.104 Uiso 1 1 calc GR . . . .
N1 N 0.7090(6) 0.6629(3) 0.4820(2) 0.0383(9) Uani 1 1 d . . . . .
N2 N 0.8035(6) 0.7492(3) 0.3758(2) 0.0403(10) Uani 1 1 d . . . . .
N3 N 0.8404(7) 0.8093(3) 0.3245(3) 0.0448(11) Uani 1 1 d . . . . .
H3 H 0.881706 0.795007 0.284217 0.054 Uiso 1 1 calc R . . . .
N4 N 0.5791(6) 0.7601(3) 0.5722(3) 0.0415(10) Uani 1 1 d . . . . .
N5 N 0.5104(8) 0.8251(3) 0.6109(3) 0.0529(12) Uani 1 1 d . . . . .
H5 H 0.463239 0.816235 0.650867 0.064 Uiso 1 1 calc R . . . .
N6 N 1.0270(7) 0.6657(3) 0.6621(3) 0.0493(12) Uani 1 1 d . . . . .
C1 C 0.7784(7) 0.6157(3) 0.4305(3) 0.0394(11) Uani 1 1 d . . . . .
C2 C 0.8041(8) 0.5269(3) 0.4371(3) 0.0467(13) Uani 1 1 d . . . . .
H2 H 0.850936 0.495586 0.400286 0.056 Uiso 1 1 calc R . . . .
C3 C 0.7588(9) 0.4864(4) 0.4991(4) 0.0535(15) Uani 1 1 d . . . . .
H3A H 0.774708 0.426787 0.504869 0.064 Uiso 1 1 calc R . . . .
C4 C 0.6893(8) 0.5342(4) 0.5534(3) 0.0461(13) Uani 1 1 d . . . . .
H4 H 0.660722 0.507582 0.596299 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6635(7) 0.6222(3) 0.5423(3) 0.0392(11) Uani 1 1 d . . . . .
C6 C 0.8261(8) 0.6678(3) 0.3667(3) 0.0429(12) Uani 1 1 d . . . . .
C7 C 0.8914(13) 0.6244(4) 0.3014(4) 0.073(2) Uani 1 1 d . . . . .
H7A H 0.813748 0.637473 0.257638 0.109 Uiso 1 1 calc GR . . . .
H7B H 0.895230 0.562789 0.309029 0.109 Uiso 1 1 calc GR . . . .
H7C H 1.007079 0.645278 0.295590 0.109 Uiso 1 1 calc GR . . . .
C8 C 0.8081(9) 0.8915(4) 0.3412(3) 0.0496(14) Uani 1 1 d . . . . .
H8 H 0.830030 0.934766 0.307784 0.060 Uiso 1 1 calc R . . . .
C9 C 0.5834(7) 0.6801(3) 0.5937(3) 0.0395(11) Uani 1 1 d . . . . .
C10 C 0.5169(9) 0.6469(4) 0.6623(3) 0.0538(15) Uani 1 1 d . . . . .
H10A H 0.539377 0.689110 0.701025 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.575756 0.593672 0.677050 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.392921 0.636678 0.652943 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.5228(9) 0.9029(4) 0.5813(4) 0.0575(16) Uani 1 1 d . . . . .
H11 H 0.476349 0.950148 0.604355 0.069 Uiso 1 1 calc R . . . .
C12 C 1.0082(13) 0.8958(5) 0.5657(6) 0.089(3) Uani 1 1 d D . . . .
H12A H 0.928380 0.942772 0.552651 0.134 Uiso 1 1 calc GR . . . .
H12B H 1.121150 0.909600 0.550844 0.134 Uiso 1 1 calc GR . . . .
H12C H 1.018908 0.887001 0.618208 0.134 Uiso 1 1 calc GR . . . .
C13 C 0.3135(14) 0.8534(8) 0.3843(7) 0.121(4) Uani 1 1 d . . . . .
H13A H 0.295368 0.852019 0.331291 0.181 Uiso 1 1 calc GR . . . .
H13B H 0.355443 0.909713 0.400467 0.181 Uiso 1 1 calc GR . . . .
H13C H 0.204676 0.841564 0.403750 0.181 Uiso 1 1 calc GR . . . .
O6 O 0.3556(12) 0.6309(4) 0.3485(3) 0.108(3) Uani 1 1 d . . . . .
O7 O 0.4015(16) 0.6954(4) 0.2532(4) 0.143(4) Uani 1 1 d . . . . .
O8 O 0.3670(13) 0.5608(4) 0.2469(5) 0.124(3) Uani 1 1 d . . . . .
N7 N 0.3762(9) 0.6271(4) 0.2820(3) 0.0658(16) Uani 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'
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'
O O 0.0106 0.0060 '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
O2 Co01 O1 76.00(18) . . ?
O2 Co01 N1 142.04(17) . . ?
O2 Co01 N2 147.67(17) . . ?
O2 Co01 N4 72.14(17) . . ?
O9 Co01 O1 87.50(18) . . ?
O9 Co01 O2 91.11(19) . . ?
O9 Co01 N1 90.40(16) . . ?
O9 Co01 N2 89.95(18) . . ?
O9 Co01 N4 91.66(18) . . ?
O10 Co01 O1 89.9(2) . . ?
O10 Co01 O2 88.8(2) . . ?
O10 Co01 O9 177.3(2) . . ?
O10 Co01 N1 91.36(19) . . ?
O10 Co01 N2 88.7(2) . . ?
O10 Co01 N4 90.8(2) . . ?
N1 Co01 O1 141.95(16) . . ?
N1 Co01 N2 70.25(16) . . ?
N1 Co01 N4 69.91(16) . . ?
N2 Co01 O1 71.76(16) . . ?
N2 Co01 N4 140.13(17) . . ?
N4 Co01 O1 148.11(16) . . ?
C8 O1 Co01 115.5(4) . . ?
C11 O2 Co01 116.4(4) . . ?
Co01 O9 H9 122.3(18) . . ?
C12 O9 Co01 125.4(5) . . ?
C12 O9 H9 107.7(17) . . ?
Co01 O10 H10 118.6 . . ?
C13 O10 Co01 131.2(6) . . ?
C13 O10 H10 109.5 . . ?
C1 N1 Co01 120.5(3) . . ?
C1 N1 C5 118.5(5) . . ?
C5 N1 Co01 120.9(3) . . ?
N3 N2 Co01 114.6(3) . . ?
C6 N2 Co01 123.1(4) . . ?
C6 N2 N3 122.2(5) . . ?
N2 N3 H3 122.3 . . ?
C8 N3 N2 115.5(5) . . ?
C8 N3 H3 122.3 . . ?
N5 N4 Co01 114.3(3) . . ?
C9 N4 Co01 122.8(4) . . ?
C9 N4 N5 122.9(5) . . ?
N4 N5 H5 123.0 . . ?
C11 N5 N4 114.0(5) . . ?
C11 N5 H5 123.0 . . ?
O3 N6 O4 118.5(5) . . ?
O5 N6 O3 120.3(5) . . ?
O5 N6 O4 121.2(5) . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 C6 113.8(4) . . ?
C2 C1 C6 123.7(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 C9 113.6(4) . . ?
C4 C5 C9 124.3(5) . . ?
N2 C6 C1 112.2(5) . . ?
N2 C6 C7 127.1(5) . . ?
C1 C6 C7 120.7(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 122.5(5) . . ?
O1 C8 H8 118.7 . . ?
N3 C8 H8 118.7 . . ?
N4 C9 C5 112.5(5) . . ?
N4 C9 C10 125.5(5) . . ?
C5 C9 C10 122.0(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 N5 123.0(6) . . ?
O2 C11 H11 118.5 . . ?
N5 C11 H11 118.5 . . ?
O9 C12 H12A 109.5 . . ?
O9 C12 H12B 109.5 . . ?
O9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O10 C13 H13A 109.5 . . ?
O10 C13 H13B 109.5 . . ?
O10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 N7 O6 115.5(7) . . ?
O7 N7 O8 120.9(7) . . ?
O8 N7 O6 123.5(7) . . ?
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
Co01 O1 2.218(4) . ?
Co01 O2 2.147(4) . ?
Co01 O9 2.140(4) . ?
Co01 O10 2.129(5) . ?
Co01 N1 2.176(4) . ?
Co01 N2 2.202(5) . ?
Co01 N4 2.206(5) . ?
O1 C8 1.235(7) . ?
O2 C11 1.245(8) . ?
O3 N6 1.232(7) . ?
O4 N6 1.263(6) . ?
O5 N6 1.215(7) . ?
O9 H9 0.856(10) . ?
O9 C12 1.422(9) . ?
O10 H10 0.8200 . ?
O10 C13 1.369(10) . ?
N1 C1 1.344(7) . ?
N1 C5 1.344(7) . ?
N2 N3 1.367(6) . ?
N2 C6 1.279(7) . ?
N3 H3 0.8600 . ?
N3 C8 1.332(7) . ?
N4 N5 1.363(7) . ?
N4 C9 1.291(7) . ?
N5 H5 0.8600 . ?
N5 C11 1.322(9) . ?
C1 C2 1.385(7) . ?
C1 C6 1.492(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(8) . ?
C3 H3A 0.9300 . ?
C3 C4 1.386(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(7) . ?
C5 C9 1.476(8) . ?
C6 C7 1.499(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C9 C10 1.492(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O6 N7 1.240(8) . ?
O7 N7 1.201(8) . ?
O8 N7 1.202(8) . ?
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
_geom_hbond_publ_flag
O9 H9 O4 0.856(10) 1.918(19) 2.759(6) 167(6) . yes
O10 H10 O6 0.82 1.94 2.754(8) 175.7 . yes
N3 H3 O3 0.86 1.96 2.817(7) 170.7 4_575 yes
N5 H5 O7 0.86 1.98 2.829(8) 168.2 4_576 yes
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
Co01 O1 C8 N3 -3.9(9) . . . . ?
Co01 O2 C11 N5 2.9(10) . . . . ?
Co01 N1 C1 C2 176.4(4) . . . . ?
Co01 N1 C1 C6 -3.0(6) . . . . ?
Co01 N1 C5 C4 -174.8(4) . . . . ?
Co01 N1 C5 C9 5.8(6) . . . . ?
Co01 N2 N3 C8 3.0(7) . . . . ?
Co01 N2 C6 C1 -4.8(7) . . . . ?
Co01 N2 C6 C7 175.0(6) . . . . ?
Co01 N4 N5 C11 -1.0(7) . . . . ?
Co01 N4 C9 C5 -1.4(7) . . . . ?
Co01 N4 C9 C10 178.5(5) . . . . ?
N1 C1 C2 C3 -0.9(9) . . . . ?
N1 C1 C6 N2 4.9(7) . . . . ?
N1 C1 C6 C7 -175.0(6) . . . . ?
N1 C5 C9 N4 -2.7(7) . . . . ?
N1 C5 C9 C10 177.4(5) . . . . ?
N2 N3 C8 O1 0.6(9) . . . . ?
N3 N2 C6 C1 179.4(5) . . . . ?
N3 N2 C6 C7 -0.8(10) . . . . ?
N4 N5 C11 O2 -1.3(10) . . . . ?
N5 N4 C9 C5 179.8(5) . . . . ?
N5 N4 C9 C10 -0.3(9) . . . . ?
C1 N1 C5 C4 1.4(8) . . . . ?
C1 N1 C5 C9 -178.1(5) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C2 C1 C6 N2 -174.6(6) . . . . ?
C2 C1 C6 C7 5.6(9) . . . . ?
C2 C3 C4 C5 1.6(10) . . . . ?
C3 C4 C5 N1 -2.3(9) . . . . ?
C3 C4 C5 C9 177.1(6) . . . . ?
C4 C5 C9 N4 177.8(5) . . . . ?
C4 C5 C9 C10 -2.1(9) . . . . ?
C5 N1 C1 C2 0.3(8) . . . . ?
C5 N1 C1 C6 -179.2(5) . . . . ?
C6 N2 N3 C8 179.1(6) . . . . ?
C6 C1 C2 C3 178.5(6) . . . . ?
C9 N4 N5 C11 178.0(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9893(7)
2 0.0107(7)
