#------------------------------------------------------------------------------
#$Date: 2026-05-05 11:04:43 +0200 (Tue, 05 May 2026) $
#$Revision: 305794 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/16/7251682.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_7251682
loop_
_publ_author_name
'Kumar, Rakesh'
'Maiti, Anupam'
'Mahato, Bidyadhar'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Luminescence property modulation through the structural modification of
 coordination polymers for ratiometric detection of mercuric ions in
 aqueous media
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2382
_journal_page_last               2392
_journal_paper_doi               10.1039/D5CE01203A
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C44 H36 Mn N6 O7'
_chemical_formula_weight         815.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-02-12 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                105.4810(10)
_cell_angle_beta                 104.5380(10)
_cell_angle_gamma                93.8790(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5222(3)
_cell_length_b                   10.5057(5)
_cell_length_c                   13.4534(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.9
_cell_volume                     981.40(8)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31823
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.033
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             423
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0698
_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)+(0.0240P)²+0.9416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3885
_reflns_number_total             4497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01203a2.cif
_cod_data_source_block           DG3
_cod_depositor_comments
'Adding full bibliography for 7251680--7251682.cif.'
_cod_database_code               7251682
_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_min   0.925
_shelx_estimated_absorpt_t_max   0.932
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
Mn1 Mn 0.000000 0.500000 0.000000 0.02990(17) Uani 1 2 d S . P . .
O1W O -0.1787(4) 0.3157(2) -0.02347(18) 0.0466(6) Uani 1 1 d . . . . .
O1 O 0.1942(3) 0.4592(2) 0.13171(15) 0.0452(5) Uani 1 1 d . . . . .
O2 O 0.1328(4) 0.2411(2) 0.1039(2) 0.0719(8) Uani 1 1 d . . . . .
N5 N 0.6550(4) 0.3979(2) 0.44703(18) 0.0395(6) Uani 1 1 d . . . . .
N1 N -0.1389(4) 0.6078(2) 0.12805(18) 0.0418(6) Uani 1 1 d . . . . .
N4 N -0.3079(4) 1.1546(2) 0.76582(18) 0.0443(6) Uani 1 1 d . . . . .
C12 C 0.3735(4) 0.3655(3) 0.2560(2) 0.0351(6) Uani 1 1 d . . . . .
C13 C 0.5302(4) 0.2988(3) 0.2530(2) 0.0364(6) Uani 1 1 d . . . . .
C18 C 0.6696(4) 0.3195(3) 0.3510(2) 0.0381(6) Uani 1 1 d . . . . .
C8 C -0.2620(4) 1.1521(3) 0.5960(2) 0.0384(6) Uani 1 1 d . . . . .
H8 H -0.242668 1.200635 0.550107 0.046 Uiso 1 1 calc R U . . .
C9 C -0.2805(4) 1.2170(3) 0.6957(2) 0.0412(7) Uani 1 1 d . . . . .
H9 H -0.273372 1.309425 0.715031 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7151(6) 0.1586(4) 0.1604(3) 0.0589(9) Uani 1 1 d . . . . .
H15 H 0.730709 0.103805 0.097228 0.071 Uiso 1 1 calc R U . . .
C1 C -0.1559(5) 0.5490(3) 0.2027(3) 0.0510(8) Uani 1 1 d . . . . .
H1 H -0.139744 0.459759 0.191093 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8530(6) 0.1805(4) 0.2567(3) 0.0619(10) Uani 1 1 d . . . . .
H16 H 0.960277 0.141252 0.257106 0.074 Uiso 1 1 calc R U . . .
C21 C -0.2561(4) 0.8160(3) 0.4189(2) 0.0432(7) Uani 1 1 d . . . . .
C19 C 0.3624(4) 0.4443(3) 0.3525(2) 0.0357(6) Uani 1 1 d . . . . .
H19 H 0.260750 0.489188 0.356034 0.043 Uiso 1 1 calc R U . . .
C6 C -0.2723(4) 1.0142(3) 0.5643(2) 0.0345(6) Uani 1 1 d . . . . .
C22 C -0.2469(4) 0.9453(3) 0.4590(2) 0.0389(7) Uani 1 1 d . . . . .
C4 C -0.2248(4) 0.7462(3) 0.3155(2) 0.0388(7) Uani 1 1 d . . . . .
C17 C 0.8317(5) 0.2591(4) 0.3503(3) 0.0546(9) Uani 1 1 d . . . . .
H17 H 0.924453 0.273089 0.414233 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5063(4) 0.4573(3) 0.4472(2) 0.0338(6) Uani 1 1 d . . . . .
C2 C -0.1716(5) 0.7339(3) 0.1453(2) 0.0467(8) Uani 1 1 d . . . . .
H2 H -0.164706 0.775862 0.093393 0.056 Uiso 1 1 calc R U . . .
C3 C -0.2152(5) 0.8059(3) 0.2363(2) 0.0462(8) Uani 1 1 d . . . . .
H3 H -0.237722 0.893518 0.244156 0.055 Uiso 1 1 calc R U . . .
C5 C -0.1962(5) 0.6145(3) 0.2962(3) 0.0504(8) Uani 1 1 d . . . . .
H5 H -0.204049 0.569826 0.346377 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5585(5) 0.2159(3) 0.1573(2) 0.0472(8) Uani 1 1 d . . . . .
H14 H 0.468747 0.200805 0.092094 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2193(4) 0.3530(3) 0.1547(2) 0.0400(7) Uani 1 1 d . . . . .
C10 C -0.3216(5) 1.0223(3) 0.7343(2) 0.0506(8) Uani 1 1 d . . . . .
H10 H -0.343048 0.976468 0.781520 0.061 Uiso 1 1 calc R U . . .
C7 C -0.3062(5) 0.9487(3) 0.6361(2) 0.0448(7) Uani 1 1 d . . . . .
H7 H -0.318440 0.856036 0.618187 0.054 Uiso 1 1 calc R U . . .
O2W O 0.0665(19) -0.0211(8) 0.0449(8) 0.176(7) Uani 0.5(10) 1 d . . P A -1
H2WA H -0.031630 -0.060941 -0.004256 0.264 Uiso 0.5(10) 1 d R U P A -1
H2WB H 0.048086 0.059717 0.063817 0.264 Uiso 0.5(10) 1 d R U P A -1
H1WA H -0.233(5) 0.265(4) -0.079(3) 0.065(12) Uiso 1 1 d . . . . .
H1WB H -0.103(7) 0.269(4) 0.008(4) 0.091(16) Uiso 1 1 d . . . . .
H21 H -0.276(5) 0.762(3) 0.463(3) 0.054(10) Uiso 1 1 d . . . . .
H22 H -0.218(5) 1.004(3) 0.419(3) 0.053(9) 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'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 180.0 . 2_565 ?
O1 Mn1 O1W 89.35(9) . . ?
O1 Mn1 O1W 90.65(9) 2_565 . ?
O1 Mn1 O1W 90.65(9) . 2_565 ?
O1 Mn1 O1W 89.35(9) 2_565 2_565 ?
O1W Mn1 O1W 180.0 . 2_565 ?
O1 Mn1 N1 85.48(9) . . ?
O1 Mn1 N1 94.52(9) 2_565 . ?
O1W Mn1 N1 88.66(9) . . ?
O1W Mn1 N1 91.34(9) 2_565 . ?
O1 Mn1 N1 94.52(9) . 2_565 ?
O1 Mn1 N1 85.48(9) 2_565 2_565 ?
O1W Mn1 N1 91.34(9) . 2_565 ?
O1W Mn1 N1 88.66(9) 2_565 2_565 ?
N1 Mn1 N1 180.0 . 2_565 ?
Mn1 O1W H1WA 126(3) . . ?
Mn1 O1W H1WB 104(3) . . ?
H1WA O1W H1WB 104(4) . . ?
C11 O1 Mn1 131.49(19) . . ?
C20 N5 C18 118.3(2) . . ?
C2 N1 C1 116.6(2) . . ?
C2 N1 Mn1 124.7(2) . . ?
C1 N1 Mn1 117.5(2) . . ?
C10 N4 C9 116.4(2) . . ?
C19 C12 C13 118.9(3) . . ?
C19 C12 C11 119.5(3) . . ?
C13 C12 C11 121.7(2) . . ?
C12 C13 C18 117.7(3) . . ?
C12 C13 C14 124.0(3) . . ?
C18 C13 C14 118.2(3) . . ?
N5 C18 C17 118.2(3) . . ?
N5 C18 C13 122.5(3) . . ?
C17 C18 C13 119.3(3) . . ?
C9 C8 C6 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C6 C8 H8 120.1 . . ?
N4 C9 C8 123.6(3) . . ?
N4 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
N1 C1 C5 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C5 C1 H1 118.4 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C21 C4 126.4(3) . . ?
C22 C21 H21 117(2) . . ?
C4 C21 H21 117(2) . . ?
C12 C19 C20 119.8(3) . . ?
C12 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C8 C6 C7 116.6(2) . . ?
C8 C6 C22 119.8(3) . . ?
C7 C6 C22 123.6(3) . . ?
C21 C22 C6 125.9(3) . . ?
C21 C22 H22 119.4(19) . . ?
C6 C22 H22 115(2) . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C21 118.9(3) . . ?
C3 C4 C21 124.1(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N5 C20 C19 122.9(2) . . ?
N5 C20 C20 117.4(3) . 2_666 ?
C19 C20 C20 119.8(3) . 2_666 ?
N1 C2 C3 123.7(3) . . ?
N1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C1 C5 C4 120.2(3) . . ?
C1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O2 C11 O1 126.8(3) . . ?
O2 C11 C12 117.7(3) . . ?
O1 C11 C12 115.6(2) . . ?
N4 C10 C7 124.2(3) . . ?
N4 C10 H10 117.9 . . ?
C7 C10 H10 117.9 . . ?
C10 C7 C6 119.3(3) . . ?
C10 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
H2WA O2W H2WB 104.5 . . ?
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
Mn1 O1 2.1562(19) . ?
Mn1 O1 2.1562(19) 2_565 ?
Mn1 O1W 2.183(2) . ?
Mn1 O1W 2.183(2) 2_565 ?
Mn1 N1 2.316(2) . ?
Mn1 N1 2.316(2) 2_565 ?
O1W H1WA 0.79(4) . ?
O1W H1WB 0.88(5) . ?
O1 C11 1.248(3) . ?
O2 C11 1.232(4) . ?
N5 C20 1.317(4) . ?
N5 C18 1.369(4) . ?
N1 C2 1.334(4) . ?
N1 C1 1.339(4) . ?
N4 C10 1.329(4) . ?
N4 C9 1.331(4) . ?
C12 C19 1.367(4) . ?
C12 C13 1.415(4) . ?
C12 C11 1.520(4) . ?
C13 C18 1.417(4) . ?
C13 C14 1.423(4) . ?
C18 C17 1.413(4) . ?
C8 C9 1.379(4) . ?
C8 C6 1.388(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C15 C14 1.354(5) . ?
C15 C16 1.394(5) . ?
C15 H15 0.9300 . ?
C1 C5 1.380(4) . ?
C1 H1 0.9300 . ?
C16 C17 1.364(5) . ?
C16 H16 0.9300 . ?
C21 C22 1.311(4) . ?
C21 C4 1.474(4) . ?
C21 H21 0.95(3) . ?
C19 C20 1.417(4) . ?
C19 H19 0.9300 . ?
C6 C7 1.389(4) . ?
C6 C22 1.474(4) . ?
C22 H22 0.97(3) . ?
C4 C5 1.380(4) . ?
C4 C3 1.387(4) . ?
C17 H17 0.9300 . ?
C20 C20 1.493(5) 2_666 ?
C2 C3 1.385(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C10 C7 1.378(4) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
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
O1W H1WA N4 0.79(4) 2.01(4) 2.771(3) 163(4) 1_544 yes
O1W H1WB O2 0.88(5) 2.00(5) 2.827(4) 155(4) . yes
O1W H1WB O2W^a 0.88(5) 2.56(5) 3.221(9) 132(4) 2 yes
O2W^a H2WA^a O2 0.85 1.97 2.674(9) 139.0 2 yes
O2W^a H2WB^a O2 0.85 1.86 2.629(9) 150.6 . yes
C9 H9 O1 0.93 2.65 3.481(3) 148.9 2_576 yes
C10 H10 O2W^a 0.93 2.62 3.109(10) 113.7 2_566 yes
C9 H9 O1 0.93 2.65 3.481(3) 148.9 2_576 yes
C10 H10 O2W^a 0.93 2.62 3.109(10) 113.7 2_566 yes
O2W^a H2WA^a O2 0.85 1.97 2.674(9) 139.0 2 yes
O2W^a H2WB^a O2 0.85 1.86 2.629(9) 150.6 . yes
O1W H1WA N4 0.79(4) 2.01(4) 2.771(3) 163(4) 1_544 yes
O1W H1WB O2 0.88(5) 2.00(5) 2.827(4) 155(4) . yes
O1W H1WB O2W^a 0.88(5) 2.56(5) 3.221(9) 132(4) 2 yes
C9 H9 O1 0.93 2.65 3.481(3) 148.9 2_576 yes
C10 H10 O2W^a 0.93 2.62 3.109(10) 113.7 2_566 yes
O2W^a H2WA^a O2 0.85 1.97 2.674(9) 139.0 2 yes
O2W^a H2WB^a O2 0.85 1.86 2.629(9) 150.6 . yes
O1W H1WA N4 0.79(4) 2.01(4) 2.771(3) 163(4) 1_544 yes
O1W H1WB O2 0.88(5) 2.00(5) 2.827(4) 155(4) . yes
O1W H1WB O2W^a 0.88(5) 2.56(5) 3.221(9) 132(4) 2 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
C19 C12 C13 C18 -1.0(4) . . . . ?
C11 C12 C13 C18 178.2(2) . . . . ?
C19 C12 C13 C14 -179.1(3) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C20 N5 C18 C17 178.1(3) . . . . ?
C20 N5 C18 C13 -0.9(4) . . . . ?
C12 C13 C18 N5 1.7(4) . . . . ?
C14 C13 C18 N5 179.8(3) . . . . ?
C12 C13 C18 C17 -177.3(3) . . . . ?
C14 C13 C18 C17 0.9(4) . . . . ?
C10 N4 C9 C8 -1.6(5) . . . . ?
C6 C8 C9 N4 0.2(5) . . . . ?
C2 N1 C1 C5 -3.0(5) . . . . ?
Mn1 N1 C1 C5 164.9(3) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C13 C12 C19 C20 -0.3(4) . . . . ?
C11 C12 C19 C20 -179.5(3) . . . . ?
C9 C8 C6 C7 1.7(4) . . . . ?
C9 C8 C6 C22 -178.2(3) . . . . ?
C4 C21 C22 C6 -177.8(3) . . . . ?
C8 C6 C22 C21 -178.9(3) . . . . ?
C7 C6 C22 C21 1.3(5) . . . . ?
C22 C21 C4 C5 164.8(3) . . . . ?
C22 C21 C4 C3 -12.7(5) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
N5 C18 C17 C16 -179.8(3) . . . . ?
C13 C18 C17 C16 -0.8(5) . . . . ?
C18 N5 C20 C19 -0.5(4) . . . . ?
C18 N5 C20 C20 -179.8(3) . . . 2_666 ?
C12 C19 C20 N5 1.1(4) . . . . ?
C12 C19 C20 C20 -179.7(3) . . . 2_666 ?
C1 N1 C2 C3 2.1(5) . . . . ?
Mn1 N1 C2 C3 -164.9(3) . . . . ?
N1 C2 C3 C4 0.5(5) . . . . ?
C5 C4 C3 C2 -2.3(5) . . . . ?
C21 C4 C3 C2 175.2(3) . . . . ?
N1 C1 C5 C4 1.3(6) . . . . ?
C3 C4 C5 C1 1.4(5) . . . . ?
C21 C4 C5 C1 -176.2(3) . . . . ?
C16 C15 C14 C13 -0.7(5) . . . . ?
C12 C13 C14 C15 177.9(3) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
Mn1 O1 C11 O2 -0.1(5) . . . . ?
Mn1 O1 C11 C12 179.74(18) . . . . ?
C19 C12 C11 O2 -119.3(3) . . . . ?
C13 C12 C11 O2 61.5(4) . . . . ?
C19 C12 C11 O1 60.8(4) . . . . ?
C13 C12 C11 O1 -118.4(3) . . . . ?
C9 N4 C10 C7 1.1(5) . . . . ?
N4 C10 C7 C6 0.7(5) . . . . ?
C8 C6 C7 C10 -2.0(5) . . . . ?
C22 C6 C7 C10 177.8(3) . . . . ?
