#------------------------------------------------------------------------------
#$Date: 2026-05-05 11:04:43 +0200 (Tue, 05 May 2026) $
#$Revision: 305794 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/16/7251680.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_7251680
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            'C40 H32 Mn N10 O7'
_chemical_formula_weight         819.69
_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                107.4210(10)
_cell_angle_beta                 103.8680(10)
_cell_angle_gamma                94.011(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4180(4)
_cell_length_b                   10.4640(5)
_cell_length_c                   13.3907(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                     951.49(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 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  0.0460
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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            33955
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         2.862
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.921
_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            Orange
_exptl_crystal_density_diffrn    1.431
_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          0.190
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0392
_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)+(0.0545P)²+0.3399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4009
_reflns_number_total             4377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01203a2.cif
_cod_data_source_block           DG1
_cod_depositor_comments
'Adding full bibliography for 7251680--7251682.cif.'
_cod_database_code               7251680
_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   0.922
_shelx_estimated_absorpt_t_max   0.926
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 1.000000 0.500000 0.03335(12) Uani 1 2 d S . P . .
O1 O 0.19668(19) 0.96175(13) 0.63084(9) 0.0457(3) Uani 1 1 d . . . . .
O1W O 0.1827(2) 1.18580(14) 0.52634(10) 0.0481(3) Uani 1 1 d D . . . .
O2 O 0.1327(2) 0.73879(15) 0.59389(13) 0.0682(5) Uani 1 1 d . . . . .
N5 N 0.6554(2) 0.89499(15) 0.94392(11) 0.0382(3) Uani 1 1 d . . . . .
N1 N 0.1383(2) 0.88920(15) 0.36548(11) 0.0418(3) Uani 1 1 d . . . . .
N3 N 0.2419(2) 0.55758(15) 0.04726(12) 0.0422(3) Uani 1 1 d . . . . .
N2 N 0.2474(2) 0.68084(16) 0.06976(12) 0.0462(4) Uani 1 1 d . . . . .
N4 N 0.3177(2) 0.34970(16) -0.25770(12) 0.0473(4) Uani 1 1 d . . . . .
C18 C 0.8532(3) 0.6715(2) 0.74623(19) 0.0594(5) Uani 1 1 d . . . . .
H18 H 0.960517 0.630750 0.745450 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1910(3) 0.87957(18) 0.19438(16) 0.0499(5) Uani 1 1 d . . . . .
H3 H 0.198619 0.923241 0.144067 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3018(3) 0.56022(18) -0.12799(15) 0.0469(4) Uani 1 1 d . . . . .
H7 H 0.307906 0.653785 -0.109362 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3234(3) 0.4838(2) -0.22710(16) 0.0540(5) Uani 1 1 d . . . . .
H9 H 0.342918 0.528351 -0.275045 0.065 Uiso 1 1 calc R U . . .
C17 C 0.8323(3) 0.7522(2) 0.84269(17) 0.0524(5) Uani 1 1 d . . . . .
H17 H 0.925386 0.766035 0.906961 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7150(3) 0.6494(2) 0.64869(17) 0.0557(5) Uani 1 1 d . . . . .
H19 H 0.730391 0.593075 0.583848 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5062(2) 0.95668(15) 0.94573(11) 0.0333(3) Uani 1 1 d . . . . .
C12 C 0.3741(2) 0.86468(16) 0.75171(12) 0.0350(3) Uani 1 1 d . . . . .
C5 C 0.2175(2) 0.74595(18) 0.17410(13) 0.0397(4) Uani 1 1 d . . . . .
C2 C 0.1697(3) 0.7605(2) 0.34562(14) 0.0476(4) Uani 1 1 d . . . . .
H2 H 0.164005 0.719646 0.397897 0.057 Uiso 1 1 calc R U . . .
C13 C 0.3629(2) 0.94484(17) 0.85063(12) 0.0360(3) Uani 1 1 d . . . . .
H13 H 0.261443 0.991518 0.855561 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5579(3) 0.70973(19) 0.64783(15) 0.0472(4) Uani 1 1 d . . . . .
H20 H 0.467702 0.695048 0.582290 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2098(3) 0.6853(2) 0.25196(15) 0.0463(4) Uani 1 1 d . . . . .
H4 H 0.231145 0.596274 0.241450 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5307(2) 0.79464(16) 0.74596(13) 0.0359(3) Uani 1 1 d . . . . .
C11 C 0.2213(2) 0.85314(18) 0.64976(13) 0.0400(4) Uani 1 1 d . . . . .
C16 C 0.6697(2) 0.81501(17) 0.84524(13) 0.0378(3) Uani 1 1 d . . . . .
C8 C 0.2687(2) 0.35500(18) -0.08671(14) 0.0403(4) Uani 1 1 d . . . . .
H8 H 0.251936 0.307928 -0.039901 0.048 Uiso 1 1 calc R U . . .
C1 C 0.1529(3) 0.94704(19) 0.29087(15) 0.0492(5) Uani 1 1 d . . . . .
H1 H 0.136604 1.037393 0.304598 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2923(3) 0.28804(18) -0.18773(15) 0.0439(4) Uani 1 1 d . . . . .
H10 H 0.290253 0.194727 -0.207653 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2708(2) 0.49335(17) -0.05716(12) 0.0363(3) Uani 1 1 d . . . . .
O2W O 0.0804(12) 0.4775(5) -0.4376(4) 0.134(2) Uani 0.5 1 d G . P A -1
H2WA H 0.020378 0.428231 -0.501845 0.200 Uiso 0.5 1 d G U P A -1
H2WB H 0.097349 0.556764 -0.441737 0.200 Uiso 0.5 1 d G U P A -1
H1WA H 0.249(3) 1.234(2) 0.5917(10) 0.076(8) Uiso 1 1 d D . . . .
H1WB H 0.113(4) 1.240(2) 0.503(2) 0.089(10) Uiso 1 1 d 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_576 ?
O1 Mn1 O1W 90.16(5) . . ?
O1 Mn1 O1W 89.84(5) 2_576 . ?
O1 Mn1 O1W 89.84(5) . 2_576 ?
O1 Mn1 O1W 90.16(5) 2_576 2_576 ?
O1W Mn1 O1W 180.0 . 2_576 ?
O1 Mn1 N1 95.21(5) . . ?
O1 Mn1 N1 84.79(5) 2_576 . ?
O1W Mn1 N1 88.41(5) . . ?
O1W Mn1 N1 91.59(5) 2_576 . ?
O1 Mn1 N1 84.79(5) . 2_576 ?
O1 Mn1 N1 95.21(5) 2_576 2_576 ?
O1W Mn1 N1 91.59(5) . 2_576 ?
O1W Mn1 N1 88.41(5) 2_576 2_576 ?
N1 Mn1 N1 180.0 . 2_576 ?
C11 O1 Mn1 130.41(11) . . ?
Mn1 O1W H1WA 120.2(18) . . ?
Mn1 O1W H1WB 108(2) . . ?
H1WA O1W H1WB 105(3) . . ?
C14 N5 C16 118.00(14) . . ?
C1 N1 C2 117.14(15) . . ?
C1 N1 Mn1 117.67(12) . . ?
C2 N1 Mn1 123.83(12) . . ?
N2 N3 C6 113.34(15) . . ?
N3 N2 C5 113.70(15) . . ?
C10 N4 C9 117.42(15) . . ?
C17 C18 C19 120.77(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C5 C3 C1 118.61(17) . . ?
C5 C3 H3 120.7 . . ?
C1 C3 H3 120.7 . . ?
C9 C7 C6 118.06(17) . . ?
C9 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
N4 C9 C7 123.57(18) . . ?
N4 C9 H9 118.2 . . ?
C7 C9 H9 118.2 . . ?
C18 C17 C16 120.30(19) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.8 . . ?
C20 C19 C18 120.55(19) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N5 C14 C13 123.02(14) . . ?
N5 C14 C14 116.98(17) . 2_677 ?
C13 C14 C14 119.99(18) . 2_677 ?
C13 C12 C15 119.21(14) . . ?
C13 C12 C11 119.68(15) . . ?
C15 C12 C11 121.11(14) . . ?
C3 C5 C4 119.12(15) . . ?
C3 C5 N2 115.28(16) . . ?
C4 C5 N2 125.59(16) . . ?
N1 C2 C4 123.62(17) . . ?
N1 C2 H2 118.2 . . ?
C4 C2 H2 118.2 . . ?
C12 C13 C14 119.76(15) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C19 C20 C15 120.59(18) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C2 C4 C5 118.12(17) . . ?
C2 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C20 C15 C16 118.76(16) . . ?
C20 C15 C12 124.10(16) . . ?
C16 C15 C12 117.11(14) . . ?
O2 C11 O1 126.37(16) . . ?
O2 C11 C12 117.70(16) . . ?
O1 C11 C12 115.93(15) . . ?
N5 C16 C17 118.10(16) . . ?
N5 C16 C15 122.88(15) . . ?
C17 C16 C15 119.01(16) . . ?
C6 C8 C10 118.34(16) . . ?
C6 C8 H8 120.8 . . ?
C10 C8 H8 120.8 . . ?
N1 C1 C3 123.32(17) . . ?
N1 C1 H1 118.3 . . ?
C3 C1 H1 118.3 . . ?
N4 C10 C8 123.57(16) . . ?
N4 C10 H10 118.2 . . ?
C8 C10 H10 118.2 . . ?
C8 C6 C7 119.00(15) . . ?
C8 C6 N3 116.22(15) . . ?
C7 C6 N3 124.78(15) . . ?
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 2.1529(11) . ?
Mn1 O1 2.1529(11) 2_576 ?
Mn1 O1W 2.1754(14) . ?
Mn1 O1W 2.1754(14) 2_576 ?
Mn1 N1 2.3333(14) . ?
Mn1 N1 2.3333(14) 2_576 ?
O1 C11 1.252(2) . ?
O1W H1WA 0.870(8) . ?
O1W H1WB 0.875(8) . ?
O2 C11 1.242(2) . ?
N5 C14 1.321(2) . ?
N5 C16 1.370(2) . ?
N1 C1 1.335(2) . ?
N1 C2 1.341(2) . ?
N3 N2 1.229(2) . ?
N3 C6 1.433(2) . ?
N2 C5 1.437(2) . ?
N4 C10 1.326(3) . ?
N4 C9 1.333(3) . ?
C18 C17 1.366(3) . ?
C18 C19 1.398(3) . ?
C18 H18 0.9300 . ?
C3 C5 1.380(3) . ?
C3 C1 1.380(2) . ?
C3 H3 0.9300 . ?
C7 C9 1.382(2) . ?
C7 C6 1.386(2) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C17 C16 1.416(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.363(3) . ?
C19 H19 0.9300 . ?
C14 C13 1.416(2) . ?
C14 C14 1.493(3) 2_677 ?
C12 C13 1.365(2) . ?
C12 C15 1.421(2) . ?
C12 C11 1.518(2) . ?
C5 C4 1.383(3) . ?
C2 C4 1.379(2) . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C20 C15 1.418(2) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C15 C16 1.421(2) . ?
C8 C6 1.380(2) . ?
C8 C10 1.384(2) . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?
C10 H10 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 0.870(8) 1.938(12) 2.7764(19) 161(3) 1_566 yes
O1W H1WB O2 0.875(8) 2.033(18) 2.811(2) 148(3) 2_576 yes
O1W H1WB O2W^a 0.875(8) 2.42(2) 3.122(6) 138(3) 1_566 yes
O2W^a H2WA^a O2 0.85 1.90 2.661(6) 147.6 2_565 yes
O2W^a H2WB^a O2 0.85 1.80 2.624(6) 161.9 1_554 yes
C2 H2 O2 0.93 2.64 3.473(3) 149.5 . yes
C9 H9 O2W^a 0.93 2.44 2.939(6) 113.8 . yes
C10 H10 O1 0.93 2.64 3.454(2) 146.0 1_544 yes
C9 H9 O2W^a 0.93 2.44 2.939(6) 113.8 . yes
C2 H2 O2 0.93 2.64 3.473(3) 149.5 . yes
C10 H10 O1 0.93 2.64 3.454(2) 146.0 1_544 yes
O1W H1WA N4 0.870(8) 1.938(12) 2.7764(19) 161(3) 1_566 yes
O1W H1WB O2 0.875(8) 2.033(18) 2.811(2) 148(3) 2_576 yes
O1W H1WB O2W^a 0.875(8) 2.42(2) 3.122(6) 138(3) 1_566 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
C6 N3 N2 C5 179.67(14) . . . . ?
C10 N4 C9 C7 -0.9(3) . . . . ?
C6 C7 C9 N4 -0.6(3) . . . . ?
C19 C18 C17 C16 0.0(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C16 N5 C14 C13 -0.7(2) . . . . ?
C16 N5 C14 C14 -179.98(16) . . . 2_677 ?
C1 C3 C5 C4 -1.6(3) . . . . ?
C1 C3 C5 N2 177.11(18) . . . . ?
N3 N2 C5 C3 -169.47(17) . . . . ?
N3 N2 C5 C4 9.2(3) . . . . ?
C1 N1 C2 C4 -2.0(3) . . . . ?
Mn1 N1 C2 C4 164.35(15) . . . . ?
C15 C12 C13 C14 -0.2(2) . . . . ?
C11 C12 C13 C14 -179.43(15) . . . . ?
N5 C14 C13 C12 1.2(3) . . . . ?
C14 C14 C13 C12 -179.49(17) 2_677 . . . ?
C18 C19 C20 C15 -0.8(3) . . . . ?
N1 C2 C4 C5 -0.2(3) . . . . ?
C3 C5 C4 C2 2.1(3) . . . . ?
N2 C5 C4 C2 -176.52(17) . . . . ?
C19 C20 C15 C16 -0.4(3) . . . . ?
C19 C20 C15 C12 177.89(18) . . . . ?
C13 C12 C15 C20 -179.45(16) . . . . ?
C11 C12 C15 C20 -0.3(3) . . . . ?
C13 C12 C15 C16 -1.2(2) . . . . ?
C11 C12 C15 C16 178.03(15) . . . . ?
Mn1 O1 C11 O2 0.1(3) . . . . ?
Mn1 O1 C11 C12 -179.49(11) . . . . ?
C13 C12 C11 O2 -120.5(2) . . . . ?
C15 C12 C11 O2 60.3(2) . . . . ?
C13 C12 C11 O1 59.1(2) . . . . ?
C15 C12 C11 O1 -120.11(18) . . . . ?
C14 N5 C16 C17 178.02(16) . . . . ?
C14 N5 C16 C15 -0.8(2) . . . . ?
C18 C17 C16 N5 179.98(18) . . . . ?
C18 C17 C16 C15 -1.1(3) . . . . ?
C20 C15 C16 N5 -179.86(16) . . . . ?
C12 C15 C16 N5 1.8(2) . . . . ?
C20 C15 C16 C17 1.3(2) . . . . ?
C12 C15 C16 C17 -177.09(16) . . . . ?
C2 N1 C1 C3 2.5(3) . . . . ?
Mn1 N1 C1 C3 -164.71(17) . . . . ?
C5 C3 C1 N1 -0.7(3) . . . . ?
C9 N4 C10 C8 1.1(3) . . . . ?
C6 C8 C10 N4 0.3(3) . . . . ?
C10 C8 C6 C7 -1.9(2) . . . . ?
C10 C8 C6 N3 178.72(15) . . . . ?
C9 C7 C6 C8 2.0(3) . . . . ?
C9 C7 C6 N3 -178.64(18) . . . . ?
N2 N3 C6 C8 179.15(16) . . . . ?
N2 N3 C6 C7 -0.2(3) . . . . ?
