# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_KB_dippTCNE_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 2529671'
loop_
_audit_author_name
_audit_author_address
'KAJAL BALAYAN' 'NATIONAL CHEMICAL LABORATORY PUNE'
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H37 N7'
_chemical_formula_sum            'C33 H37 N7'
_chemical_formula_weight         531.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   10.5216(3)
_cell_length_b                   19.1906(7)
_cell_length_c                   16.0936(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.3710(10)
_cell_angle_gamma                90
_cell_volume                     3117.81(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9709
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.04

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   0.1008
_exptl_transmission_factor_max   0.1553
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39

_diffrn_reflns_number            66935
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.638
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5782
_reflns_number_gt                5151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+2.0473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5782
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.56064(13) 0.41746(7) 0.34441(8) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.68084(13) 0.37579(7) 0.46770(8) 0.0170(3) Uani 1 1 d . . . . .
N3 N 0.63914(13) 0.30316(7) 0.33585(8) 0.0191(3) Uani 1 1 d . . . . .
N4 N 0.73509(13) 0.26055(7) 0.37926(9) 0.0197(3) Uani 1 1 d . . . . .
N5 N 0.69564(16) 0.05572(8) 0.19542(9) 0.0279(3) Uani 1 1 d . . . . .
N6 N 1.04927(16) 0.00565(8) 0.41111(10) 0.0316(4) Uani 1 1 d . . . . .
N7 N 1.01566(19) 0.18534(10) 0.52152(12) 0.0501(6) Uani 1 1 d . . . . .
C1 C 0.63184(15) 0.36094(8) 0.38189(10) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.63950(16) 0.44227(8) 0.48273(10) 0.0193(3) Uani 1 1 d . . . . .
H2 H 0.659978 0.465501 0.537024 0.023 Uiso 1 1 calc R U . . .
C3 C 0.56563(15) 0.46771(8) 0.40692(10) 0.0190(3) Uani 1 1 d . . . . .
H3 H 0.524225 0.512151 0.397762 0.023 Uiso 1 1 calc R U . . .
C4 C 0.48314(16) 0.42465(8) 0.25470(10) 0.0191(3) Uani 1 1 d . . . . .
C5 C 0.53353(17) 0.46723(9) 0.20096(11) 0.0232(4) Uani 1 1 d . . . . .
C6 C 0.45179(19) 0.47905(11) 0.11761(11) 0.0315(4) Uani 1 1 d . . . . .
H6 H 0.481907 0.508161 0.079313 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3273(2) 0.44902(12) 0.08971(12) 0.0364(5) Uani 1 1 d . . . . .
H7 H 0.272893 0.457824 0.032673 0.044 Uiso 1 1 calc R U . . .
C8 C 0.28169(18) 0.40648(10) 0.14404(12) 0.0306(4) Uani 1 1 d . . . . .
H8 H 0.196872 0.385447 0.123446 0.037 Uiso 1 1 calc R U . . .
C9 C 0.35794(16) 0.39375(9) 0.22880(11) 0.0230(4) Uani 1 1 d . . . . .
C10 C 0.30254(17) 0.34945(9) 0.28861(13) 0.0287(4) Uani 1 1 d . . . . .
H10 H 0.365018 0.352577 0.348196 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2925(2) 0.27313(11) 0.26124(17) 0.0460(6) Uani 1 1 d . . . . .
H11A H 0.255879 0.245901 0.300613 0.069 Uiso 1 1 calc R U . . .
H11B H 0.380786 0.255490 0.263476 0.069 Uiso 1 1 calc R U . . .
H11C H 0.234291 0.268936 0.202029 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1668(2) 0.37630(11) 0.29251(16) 0.0407(5) Uani 1 1 d . . . . .
H12A H 0.136245 0.348487 0.334217 0.061 Uiso 1 1 calc R U . . .
H12B H 0.102961 0.372325 0.235110 0.061 Uiso 1 1 calc R U . . .
H12C H 0.174554 0.425232 0.310683 0.061 Uiso 1 1 calc R U . . .
C13 C 0.67323(18) 0.49708(9) 0.23090(11) 0.0247(4) Uani 1 1 d . . . . .
H13 H 0.693251 0.507312 0.294206 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6897(2) 0.56499(11) 0.18511(14) 0.0394(5) Uani 1 1 d . . . . .
H14A H 0.777852 0.584404 0.211904 0.059 Uiso 1 1 calc R U . . .
H14B H 0.622016 0.598465 0.190380 0.059 Uiso 1 1 calc R U . . .
H14C H 0.679600 0.555566 0.123747 0.059 Uiso 1 1 calc R U . . .
C15 C 0.77230(18) 0.44200(10) 0.21942(12) 0.0286(4) Uani 1 1 d . . . . .
H15A H 0.862434 0.460667 0.240046 0.043 Uiso 1 1 calc R U . . .
H15B H 0.753155 0.429785 0.157996 0.043 Uiso 1 1 calc R U . . .
H15C H 0.764696 0.400315 0.252863 0.043 Uiso 1 1 calc R U . . .
C16 C 0.74736(16) 0.32982(8) 0.53835(10) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.67170(17) 0.28044(9) 0.56692(11) 0.0232(4) Uani 1 1 d . . . . .
C18 C 0.73593(19) 0.24108(9) 0.63917(12) 0.0277(4) Uani 1 1 d . . . . .
H18 H 0.688015 0.206387 0.659820 0.033 Uiso 1 1 calc R U . . .
C19 C 0.86817(19) 0.25166(10) 0.68129(11) 0.0290(4) Uani 1 1 d . . . . .
H19 H 0.909922 0.224736 0.731029 0.035 Uiso 1 1 calc R U . . .
C20 C 0.94021(17) 0.30112(9) 0.65164(11) 0.0260(4) Uani 1 1 d . . . . .
H20 H 1.031080 0.307930 0.681405 0.031 Uiso 1 1 calc R U . . .
C21 C 0.88153(16) 0.34119(9) 0.57869(10) 0.0204(3) Uani 1 1 d . . . . .
C22 C 0.96171(16) 0.39485(9) 0.54598(11) 0.0251(4) Uani 1 1 d . . . . .
H22 H 0.908339 0.410537 0.487251 0.030 Uiso 1 1 calc R U . . .
C23 C 0.9890(2) 0.45791(12) 0.60573(15) 0.0466(6) Uani 1 1 d . . . . .
H23A H 1.045086 0.491021 0.585860 0.070 Uiso 1 1 calc R U . . .
H23B H 1.034474 0.442901 0.664844 0.070 Uiso 1 1 calc R U . . .
H23C H 0.905077 0.480408 0.604949 0.070 Uiso 1 1 calc R U . . .
C24 C 1.0926(2) 0.36486(14) 0.53808(19) 0.0546(6) Uani 1 1 d . . . . .
H24A H 1.138934 0.400247 0.513705 0.082 Uiso 1 1 calc R U . . .
H24B H 1.074665 0.324033 0.499970 0.082 Uiso 1 1 calc R U . . .
H24C H 1.148054 0.351098 0.595514 0.082 Uiso 1 1 calc R U . . .
C25 C 0.52480(19) 0.26936(11) 0.52365(13) 0.0334(4) Uani 1 1 d . . . . .
H25 H 0.498894 0.298684 0.470147 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4437(3) 0.2929(2) 0.5833(3) 0.0872(12) Uani 1 1 d . . . . .
H26A H 0.349309 0.285585 0.554498 0.131 Uiso 1 1 calc R U . . .
H26B H 0.459905 0.342452 0.596725 0.131 Uiso 1 1 calc R U . . .
H26C H 0.469511 0.265733 0.637004 0.131 Uiso 1 1 calc R U . . .
C27 C 0.4921(3) 0.19474(16) 0.4977(2) 0.0726(9) Uani 1 1 d . . . . .
H27A H 0.398834 0.191229 0.464172 0.109 Uiso 1 1 calc R U . . .
H27B H 0.507976 0.165699 0.549662 0.109 Uiso 1 1 calc R U . . .
H27C H 0.548317 0.178680 0.462184 0.109 Uiso 1 1 calc R U . . .
C28 C 0.73810(16) 0.20052(8) 0.34078(10) 0.0202(3) Uani 1 1 d . . . . .
H28 H 0.672782 0.189346 0.288390 0.024 Uiso 1 1 calc R U . . .
C29 C 0.84020(16) 0.15287(9) 0.37868(10) 0.0212(4) Uani 1 1 d . . . . .
C30 C 0.85712(16) 0.08955(8) 0.34233(10) 0.0204(3) Uani 1 1 d . . . . .
C31 C 0.76770(16) 0.06978(8) 0.26120(10) 0.0204(3) Uani 1 1 d . . . . .
C32 C 0.96304(17) 0.04285(9) 0.38100(11) 0.0230(4) Uani 1 1 d . . . . .
C33 C 0.93611(19) 0.17218(9) 0.45866(12) 0.0308(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1 C1 1.359(2) . ?
N1 C3 1.384(2) . ?
N1 C4 1.4508(19) . ?
N2 C1 1.361(2) . ?
N2 C2 1.391(2) . ?
N2 C16 1.453(2) . ?
N3 N4 1.3336(19) . ?
N3 C1 1.348(2) . ?
N4 C28 1.313(2) . ?
N5 C31 1.147(2) . ?
N6 C32 1.149(2) . ?
N7 C33 1.145(2) . ?
C2 C3 1.340(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.397(2) . ?
C4 C5 1.398(2) . ?
C5 C6 1.393(2) . ?
C5 C13 1.524(2) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.518(3) . ?
C10 C11 1.524(3) . ?
C10 C12 1.536(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.531(2) . ?
C13 C15 1.532(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.395(2) . ?
C16 C17 1.396(2) . ?
C17 C18 1.391(2) . ?
C17 C25 1.521(2) . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.516(2) . ?
C22 C23 1.522(3) . ?
C22 C24 1.531(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.504(3) . ?
C25 C26 1.522(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.412(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(2) . ?
C29 C33 1.442(2) . ?
C30 C32 1.429(2) . ?
C30 C31 1.429(2) . ?

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
C1 N1 C3 109.30(13) . . ?
C1 N1 C4 127.04(13) . . ?
C3 N1 C4 123.55(13) . . ?
C1 N2 C2 108.71(13) . . ?
C1 N2 C16 128.89(13) . . ?
C2 N2 C16 121.73(13) . . ?
N4 N3 C1 111.62(13) . . ?
C28 N4 N3 113.97(13) . . ?
N3 C1 N1 121.50(14) . . ?
N3 C1 N2 131.75(14) . . ?
N1 C1 N2 106.68(13) . . ?
C3 C2 N2 107.78(14) . . ?
C3 C2 H2 126.1 . . ?
N2 C2 H2 126.1 . . ?
C2 C3 N1 107.53(14) . . ?
C2 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C9 C4 C5 123.61(15) . . ?
C9 C4 N1 118.35(14) . . ?
C5 C4 N1 117.79(14) . . ?
C6 C5 C4 116.87(16) . . ?
C6 C5 C13 121.47(16) . . ?
C4 C5 C13 121.62(15) . . ?
C7 C6 C5 121.02(18) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.50(17) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.15(17) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 116.83(17) . . ?
C4 C9 C10 123.15(15) . . ?
C8 C9 C10 120.01(16) . . ?
C9 C10 C11 111.26(17) . . ?
C9 C10 C12 111.44(16) . . ?
C11 C10 C12 110.15(16) . . ?
C9 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C14 113.43(15) . . ?
C5 C13 C15 109.33(14) . . ?
C14 C13 C15 110.88(15) . . ?
C5 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.31(15) . . ?
C21 C16 N2 118.05(14) . . ?
C17 C16 N2 118.43(14) . . ?
C18 C17 C16 117.12(16) . . ?
C18 C17 C25 119.89(16) . . ?
C16 C17 C25 122.98(15) . . ?
C19 C18 C17 121.03(17) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.46(16) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.96(16) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 117.11(16) . . ?
C20 C21 C22 120.63(15) . . ?
C16 C21 C22 122.26(14) . . ?
C21 C22 C23 110.19(15) . . ?
C21 C22 C24 112.03(16) . . ?
C23 C22 C24 109.71(18) . . ?
C21 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C17 112.56(19) . . ?
C27 C25 C26 109.4(2) . . ?
C17 C25 C26 110.38(18) . . ?
C27 C25 H25 108.1 . . ?
C17 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 118.76(14) . . ?
N4 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 124.04(15) . . ?
C30 C29 C33 117.56(15) . . ?
C28 C29 C33 118.36(15) . . ?
C29 C30 C32 123.02(15) . . ?
C29 C30 C31 119.36(15) . . ?
C32 C30 C31 117.60(14) . . ?
N5 C31 C30 178.20(18) . . ?
N6 C32 C30 178.9(2) . . ?
N7 C33 C29 177.11(19) . . ?

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
C1 N3 N4 C28 173.81(14) . . . . ?
N4 N3 C1 N1 166.46(14) . . . . ?
N4 N3 C1 N2 -17.1(2) . . . . ?
C3 N1 C1 N3 177.45(14) . . . . ?
C4 N1 C1 N3 1.2(2) . . . . ?
C3 N1 C1 N2 0.20(17) . . . . ?
C4 N1 C1 N2 -176.08(14) . . . . ?
C2 N2 C1 N3 -177.10(16) . . . . ?
C16 N2 C1 N3 -6.5(3) . . . . ?
C2 N2 C1 N1 -0.24(17) . . . . ?
C16 N2 C1 N1 170.40(14) . . . . ?
C1 N2 C2 C3 0.20(18) . . . . ?
C16 N2 C2 C3 -171.25(14) . . . . ?
N2 C2 C3 N1 -0.07(18) . . . . ?
C1 N1 C3 C2 -0.08(18) . . . . ?
C4 N1 C3 C2 176.36(14) . . . . ?
C1 N1 C4 C9 78.8(2) . . . . ?
C3 N1 C4 C9 -97.02(19) . . . . ?
C1 N1 C4 C5 -106.65(18) . . . . ?
C3 N1 C4 C5 77.6(2) . . . . ?
C9 C4 C5 C6 0.6(2) . . . . ?
N1 C4 C5 C6 -173.73(15) . . . . ?
C9 C4 C5 C13 -177.18(15) . . . . ?
N1 C4 C5 C13 8.5(2) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C13 C5 C6 C7 176.96(17) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C5 C4 C9 C8 0.6(2) . . . . ?
N1 C4 C9 C8 174.86(14) . . . . ?
C5 C4 C9 C10 -178.01(16) . . . . ?
N1 C4 C9 C10 -3.8(2) . . . . ?
C7 C8 C9 C4 -1.6(3) . . . . ?
C7 C8 C9 C10 177.07(17) . . . . ?
C4 C9 C10 C11 -110.93(19) . . . . ?
C8 C9 C10 C11 70.5(2) . . . . ?
C4 C9 C10 C12 125.72(18) . . . . ?
C8 C9 C10 C12 -52.9(2) . . . . ?
C6 C5 C13 C14 28.6(2) . . . . ?
C4 C5 C13 C14 -153.75(17) . . . . ?
C6 C5 C13 C15 -95.69(19) . . . . ?
C4 C5 C13 C15 81.94(19) . . . . ?
C1 N2 C16 C21 111.70(18) . . . . ?
C2 N2 C16 C21 -78.73(19) . . . . ?
C1 N2 C16 C17 -73.5(2) . . . . ?
C2 N2 C16 C17 96.11(18) . . . . ?
C21 C16 C17 C18 -0.3(2) . . . . ?
N2 C16 C17 C18 -174.85(14) . . . . ?
C21 C16 C17 C25 178.75(16) . . . . ?
N2 C16 C17 C25 4.2(2) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
C25 C17 C18 C19 -177.92(17) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C16 1.0(2) . . . . ?
C19 C20 C21 C22 -179.34(16) . . . . ?
C17 C16 C21 C20 -0.8(2) . . . . ?
N2 C16 C21 C20 173.80(14) . . . . ?
C17 C16 C21 C22 179.59(15) . . . . ?
N2 C16 C21 C22 -5.8(2) . . . . ?
C20 C21 C22 C23 -73.5(2) . . . . ?
C16 C21 C22 C23 106.12(19) . . . . ?
C20 C21 C22 C24 48.9(2) . . . . ?
C16 C21 C22 C24 -131.43(19) . . . . ?
C18 C17 C25 C27 -55.2(3) . . . . ?
C16 C17 C25 C27 125.7(2) . . . . ?
C18 C17 C25 C26 67.4(3) . . . . ?
C16 C17 C25 C26 -111.7(2) . . . . ?
N3 N4 C28 C29 176.58(14) . . . . ?
N4 C28 C29 C30 -177.01(16) . . . . ?
N4 C28 C29 C33 0.6(2) . . . . ?
C28 C29 C30 C32 178.56(16) . . . . ?
C33 C29 C30 C32 1.0(3) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C33 C29 C30 C31 -177.28(16) . . . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.052

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_Kb_ItBuCH2_TCNE_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2529672'
loop_
_audit_author_name
_audit_author_address
'KAJAL BALAYAN' 'NATIONAL CHEMICAL LABORATORY PUNE'
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H21 N7'
_chemical_formula_sum            'C17 H21 N7'
_chemical_formula_weight         323.41

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   14.6450(6)
_cell_length_b                   11.6884(4)
_cell_length_c                   10.8720(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.1540(10)
_cell_angle_gamma                90
_cell_volume                     1735.62(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.84

_exptl_crystal_description       block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            94288
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         30.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5101
_reflns_number_gt                4251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+0.9057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5101
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.66806(7) 0.76967(8) 0.71010(9) 0.01377(18) Uani 1 1 d . . . . .
N2 N 0.80856(7) 0.76749(8) 0.67803(9) 0.01297(18) Uani 1 1 d . . . . .
N3 N 0.71446(7) 0.58563(8) 0.67468(9) 0.01407(18) Uani 1 1 d . . . . .
N4 N 0.75461(7) 0.52351(8) 0.60852(9) 0.01400(18) Uani 1 1 d . . . . .
N5 N 0.83090(9) 0.06701(10) 0.43741(12) 0.0279(2) Uani 1 1 d . . . . .
N6 N 0.64384(9) 0.14272(9) 0.66955(13) 0.0279(3) Uani 1 1 d . . . . .
N7 N 0.87496(8) 0.40109(10) 0.41251(11) 0.0251(2) Uani 1 1 d . . . . .
C1 C 0.73359(8) 0.70031(9) 0.68361(10) 0.01251(19) Uani 1 1 d . . . . .
C2 C 0.78667(8) 0.87940(9) 0.69843(11) 0.0162(2) Uani 1 1 d . . . . .
H2 H 0.825613 0.944473 0.698732 0.019 Uiso 1 1 calc R U . . .
C3 C 0.70074(9) 0.88059(10) 0.71783(11) 0.0168(2) Uani 1 1 d . . . . .
H3 H 0.668590 0.946340 0.733944 0.020 Uiso 1 1 calc R U . . .
C4 C 0.57707(8) 0.73157(10) 0.73343(11) 0.0158(2) Uani 1 1 d . . . . .
C5 C 0.50958(8) 0.66524(11) 0.61409(12) 0.0206(2) Uani 1 1 d . . . . .
H5A H 0.448322 0.647081 0.626996 0.031 Uiso 1 1 calc R U . . .
H5B H 0.541780 0.594153 0.604275 0.031 Uiso 1 1 calc R U . . .
H5C H 0.495362 0.711943 0.534484 0.031 Uiso 1 1 calc R U . . .
C6 C 0.60841(9) 0.65930(11) 0.85894(11) 0.0187(2) Uani 1 1 d . . . . .
H6A H 0.550329 0.635625 0.877107 0.028 Uiso 1 1 calc R U . . .
H6B H 0.651413 0.704566 0.933128 0.028 Uiso 1 1 calc R U . . .
H6C H 0.643591 0.591370 0.847101 0.028 Uiso 1 1 calc R U . . .
C7 C 0.52307(10) 0.83854(11) 0.75202(14) 0.0254(3) Uani 1 1 d . . . . .
H7A H 0.463174 0.815811 0.766100 0.038 Uiso 1 1 calc R U . . .
H7B H 0.506063 0.886666 0.673100 0.038 Uiso 1 1 calc R U . . .
H7C H 0.565417 0.881594 0.828750 0.038 Uiso 1 1 calc R U . . .
C8 C 0.90326(8) 0.73327(10) 0.66092(11) 0.0145(2) Uani 1 1 d . . . . .
C9 C 0.97159(9) 0.83704(10) 0.69145(12) 0.0205(2) Uani 1 1 d . . . . .
H9A H 1.034685 0.814780 0.686496 0.031 Uiso 1 1 calc R U . . .
H9B H 0.981688 0.865105 0.780345 0.031 Uiso 1 1 calc R U . . .
H9C H 0.942135 0.897663 0.627055 0.031 Uiso 1 1 calc R U . . .
C10 C 0.87940(8) 0.69911(10) 0.51712(11) 0.0177(2) Uani 1 1 d . . . . .
H10A H 0.939782 0.677093 0.503922 0.026 Uiso 1 1 calc R U . . .
H10B H 0.849232 0.763987 0.459750 0.026 Uiso 1 1 calc R U . . .
H10C H 0.833861 0.634312 0.495389 0.026 Uiso 1 1 calc R U . . .
C11 C 0.95316(8) 0.63792(10) 0.75820(11) 0.0173(2) Uani 1 1 d . . . . .
H11A H 1.013311 0.614568 0.745193 0.026 Uiso 1 1 calc R U . . .
H11B H 0.908857 0.572245 0.743180 0.026 Uiso 1 1 calc R U . . .
H11C H 0.969301 0.665815 0.848599 0.026 Uiso 1 1 calc R U . . .
C12 C 0.73364(8) 0.41215(10) 0.61178(11) 0.0153(2) Uani 1 1 d . . . . .
H12 H 0.693544 0.387526 0.658605 0.018 Uiso 1 1 calc R U . . .
C13 C 0.77065(8) 0.33254(10) 0.54651(11) 0.0147(2) Uani 1 1 d . . . . .
C14 C 0.75413(8) 0.21428(10) 0.54707(11) 0.0164(2) Uani 1 1 d . . . . .
C15 C 0.79627(9) 0.13362(10) 0.48530(12) 0.0190(2) Uani 1 1 d . . . . .
C16 C 0.69379(9) 0.17232(10) 0.61458(12) 0.0194(2) Uani 1 1 d . . . . .
C17 C 0.82902(8) 0.37268(10) 0.47318(11) 0.0171(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1 C1 1.3641(14) . ?
N1 C3 1.3741(14) . ?
N1 C4 1.5106(14) . ?
N2 C1 1.3688(14) . ?
N2 C2 1.3836(14) . ?
N2 C8 1.5181(14) . ?
N3 N4 1.3020(12) . ?
N3 C1 1.3657(14) . ?
N4 C12 1.3408(14) . ?
N5 C15 1.1512(16) . ?
N6 C16 1.1522(16) . ?
N7 C17 1.1482(16) . ?
C2 C3 1.3490(16) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C6 1.5278(16) . ?
C4 C5 1.5283(16) . ?
C4 C7 1.5313(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.5269(15) . ?
C8 C11 1.5287(15) . ?
C8 C9 1.5306(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3932(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.4037(16) . ?
C13 C17 1.4415(16) . ?
C14 C15 1.4211(16) . ?
C14 C16 1.4242(16) . ?

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
C1 N1 C3 108.51(9) . . ?
C1 N1 C4 126.21(9) . . ?
C3 N1 C4 125.22(9) . . ?
C1 N2 C2 107.42(9) . . ?
C1 N2 C8 129.58(9) . . ?
C2 N2 C8 122.92(9) . . ?
N4 N3 C1 117.69(9) . . ?
N3 N4 C12 111.93(9) . . ?
N1 C1 N3 117.16(9) . . ?
N1 C1 N2 107.77(9) . . ?
N3 C1 N2 135.00(10) . . ?
C3 C2 N2 108.54(10) . . ?
C3 C2 H2 125.7 . . ?
N2 C2 H2 125.7 . . ?
C2 C3 N1 107.74(10) . . ?
C2 C3 H3 126.1 . . ?
N1 C3 H3 126.1 . . ?
N1 C4 C6 108.31(9) . . ?
N1 C4 C5 110.27(9) . . ?
C6 C4 C5 111.81(10) . . ?
N1 C4 C7 108.08(9) . . ?
C6 C4 C7 109.66(10) . . ?
C5 C4 C7 108.64(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C10 108.22(8) . . ?
N2 C8 C11 109.70(9) . . ?
C10 C8 C11 113.16(9) . . ?
N2 C8 C9 108.62(9) . . ?
C10 C8 C9 108.63(9) . . ?
C11 C8 C9 108.41(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 120.00(10) . . ?
N4 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 123.79(11) . . ?
C12 C13 C17 118.80(10) . . ?
C14 C13 C17 117.42(10) . . ?
C13 C14 C15 123.11(11) . . ?
C13 C14 C16 118.77(10) . . ?
C15 C14 C16 118.11(10) . . ?
N5 C15 C14 178.68(13) . . ?
N6 C16 C14 177.31(12) . . ?
N7 C17 C13 177.63(13) . . ?

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
C1 N3 N4 C12 177.35(10) . . . . ?
C3 N1 C1 N3 178.79(9) . . . . ?
C4 N1 C1 N3 1.37(15) . . . . ?
C3 N1 C1 N2 1.49(12) . . . . ?
C4 N1 C1 N2 -175.93(9) . . . . ?
N4 N3 C1 N1 157.57(9) . . . . ?
N4 N3 C1 N2 -26.07(18) . . . . ?
C2 N2 C1 N1 -1.40(11) . . . . ?
C8 N2 C1 N1 175.39(9) . . . . ?
C2 N2 C1 N3 -177.99(12) . . . . ?
C8 N2 C1 N3 -1.2(2) . . . . ?
C1 N2 C2 C3 0.78(12) . . . . ?
C8 N2 C2 C3 -176.27(9) . . . . ?
N2 C2 C3 N1 0.13(13) . . . . ?
C1 N1 C3 C2 -1.01(13) . . . . ?
C4 N1 C3 C2 176.44(10) . . . . ?
C1 N1 C4 C6 64.24(13) . . . . ?
C3 N1 C4 C6 -112.77(12) . . . . ?
C1 N1 C4 C5 -58.40(14) . . . . ?
C3 N1 C4 C5 124.59(11) . . . . ?
C1 N1 C4 C7 -177.02(10) . . . . ?
C3 N1 C4 C7 5.97(15) . . . . ?
C1 N2 C8 C10 74.56(13) . . . . ?
C2 N2 C8 C10 -109.09(11) . . . . ?
C1 N2 C8 C11 -49.34(14) . . . . ?
C2 N2 C8 C11 127.01(11) . . . . ?
C1 N2 C8 C9 -167.67(10) . . . . ?
C2 N2 C8 C9 8.68(14) . . . . ?
N3 N4 C12 C13 -179.83(10) . . . . ?
N4 C12 C13 C14 178.61(11) . . . . ?
N4 C12 C13 C17 -1.72(16) . . . . ?
C12 C13 C14 C15 -176.87(11) . . . . ?
C17 C13 C14 C15 3.45(17) . . . . ?
C12 C13 C14 C16 1.95(17) . . . . ?
C17 C13 C14 C16 -177.73(10) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.045

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_Kb_tBuCH2_BCF_1_a
_database_code_depnum_ccdc_archive 'CCDC 2529674'
loop_
_audit_author_name
_audit_author_address
'KAJAL BALAYAN' 'NATIONAL CHEMICAL LABORATORY PUNE'
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 B F15 N4'
_chemical_formula_sum            'C30 H22 B F15 N4'
_chemical_formula_weight         734.32

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.473(5)
_cell_length_b                   12.522(7)
_cell_length_c                   23.783(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.234(15)
_cell_angle_gamma                90
_cell_volume                     3094(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8646
_cell_measurement_theta_min      5.218
_cell_measurement_theta_max      50.567

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1171
_exptl_absorpt_correction_T_max  0.1553
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            148157
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         30.093
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9027
_reflns_number_gt                6203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+1.0122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9027
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
F1 F 0.15920(12) 0.49847(12) 0.61704(6) 0.0739(4) Uani 1 1 d . . . . .
F2 F -0.08271(17) 0.4937(2) 0.56976(11) 0.1386(9) Uani 1 1 d . . . . .
F3 F -0.20594(17) 0.6766(3) 0.53024(11) 0.1624(12) Uani 1 1 d . . . . .
F4 F -0.0885(16) 0.8471(13) 0.5412(7) 0.109(5) Uani 0.5 1 d . . P A 1
F4' F -0.0661(16) 0.8799(13) 0.5379(6) 0.092(3) Uani 0.5 1 d . . P A 2
F5 F 0.16577(14) 0.87248(12) 0.58547(6) 0.0780(4) Uani 1 1 d . . . . .
F6 F 0.55472(11) 0.61839(11) 0.71249(5) 0.0692(4) Uani 1 1 d . . . . .
F7 F 0.70458(12) 0.45386(12) 0.69865(6) 0.0752(4) Uani 1 1 d . . . . .
F8 F 0.66570(13) 0.33357(11) 0.60264(6) 0.0738(4) Uani 1 1 d . . . . .
F9 F 0.46145(14) 0.37883(11) 0.52308(5) 0.0739(4) Uani 1 1 d . . . . .
F10 F 0.30870(12) 0.54082(10) 0.53665(5) 0.0637(3) Uani 1 1 d . . . . .
F12 F 0.56120(12) 0.82252(14) 0.68384(6) 0.0784(4) Uani 1 1 d . . . . .
F13 F 0.72106(14) 0.92815(16) 0.62782(8) 0.1000(5) Uani 1 1 d . . . . .
F14 F 0.67566(15) 0.94796(13) 0.51214(8) 0.0961(6) Uani 1 1 d . . . . .
F15 F 0.45907(18) 0.86127(12) 0.45598(6) 0.0891(5) Uani 1 1 d . . . . .
F16 F 0.29568(14) 0.75603(11) 0.51016(5) 0.0720(4) Uani 1 1 d . . . . .
N1 N 0.11666(15) 0.67529(14) 0.79430(7) 0.0530(4) Uani 1 1 d . . . . .
N2 N 0.31707(16) 0.67886(16) 0.83410(7) 0.0607(4) Uani 1 1 d . . . . .
N3 N 0.28205(13) 0.64739(12) 0.73112(6) 0.0426(3) Uani 1 1 d . . . . .
N4 N 0.30744(12) 0.73018(11) 0.69700(5) 0.0386(3) Uani 1 1 d . . . . .
C1 C 0.24176(16) 0.67209(15) 0.78293(7) 0.0457(4) Uani 1 1 d . . . . .
C2 C 0.2381(3) 0.6877(3) 0.87606(9) 0.0849(8) Uani 1 1 d . . . . .
H2 H 0.265218 0.694081 0.914677 0.102 Uiso 1 1 calc R U . . .
C3 C 0.1168(2) 0.6854(3) 0.85193(10) 0.0783(7) Uani 1 1 d . . . . .
H3 H 0.044273 0.689910 0.870723 0.094 Uiso 1 1 calc R U . . .
C4 C -0.00397(17) 0.66093(17) 0.75310(9) 0.0553(5) Uani 1 1 d . . . . .
C5 C 0.0037(2) 0.55308(19) 0.72462(11) 0.0663(6) Uani 1 1 d . . . . .
H5A H -0.065644 0.546507 0.694341 0.100 Uiso 1 1 calc R U . . .
H5B H -0.002672 0.497370 0.751859 0.100 Uiso 1 1 calc R U . . .
H5C H 0.084385 0.547122 0.709652 0.100 Uiso 1 1 calc R U . . .
C6 C -0.0149(2) 0.7538(2) 0.71196(10) 0.0657(6) Uani 1 1 d . . . . .
H6A H -0.091997 0.746454 0.685813 0.099 Uiso 1 1 calc R U . . .
H6B H 0.058458 0.754354 0.691464 0.099 Uiso 1 1 calc R U . . .
H6C H -0.017918 0.819533 0.732549 0.099 Uiso 1 1 calc R U . . .
C7 C -0.1216(2) 0.6611(2) 0.78570(12) 0.0797(7) Uani 1 1 d . . . . .
H7A H -0.198101 0.649007 0.759776 0.120 Uiso 1 1 calc R U . . .
H7B H -0.127630 0.728970 0.803990 0.120 Uiso 1 1 calc R U . . .
H7C H -0.112431 0.605562 0.813729 0.120 Uiso 1 1 calc R U . . .
C8 C 0.4617(2) 0.6661(2) 0.84578(9) 0.0672(6) Uani 1 1 d . . . . .
C9 C 0.5037(3) 0.6779(4) 0.90962(11) 0.1214(15) Uani 1 1 d . . . . .
H9A H 0.595375 0.669771 0.917305 0.182 Uiso 1 1 calc R U . . .
H9B H 0.462429 0.623925 0.929656 0.182 Uiso 1 1 calc R U . . .
H9C H 0.479510 0.747205 0.921865 0.182 Uiso 1 1 calc R U . . .
C10 C 0.4928(3) 0.5531(2) 0.82693(13) 0.0851(8) Uani 1 1 d . . . . .
H10A H 0.584247 0.545444 0.827813 0.128 Uiso 1 1 calc R U . . .
H10B H 0.451689 0.540978 0.789066 0.128 Uiso 1 1 calc R U . . .
H10C H 0.461951 0.501915 0.852099 0.128 Uiso 1 1 calc R U . . .
C11 C 0.5253(2) 0.75379(19) 0.81539(9) 0.0611(5) Uani 1 1 d . . . . .
H11A H 0.617056 0.745227 0.821900 0.092 Uiso 1 1 calc R U . . .
H11B H 0.502282 0.822031 0.829522 0.092 Uiso 1 1 calc R U . . .
H11C H 0.496850 0.749715 0.775465 0.092 Uiso 1 1 calc R U . . .
C12 C 0.29769(17) 0.83023(15) 0.70906(7) 0.0475(4) Uani 1 1 d . . . . .
H12A H 0.271477 0.850492 0.743436 0.057 Uiso 1 1 calc R U . . .
H12B H 0.316885 0.881976 0.683352 0.057 Uiso 1 1 calc R U . . .
C13 C 0.17880(17) 0.68550(17) 0.60214(7) 0.0506(4) Uani 1 1 d . . . . .
C14 C 0.1075(2) 0.5921(2) 0.59719(9) 0.0645(6) Uani 1 1 d . . . . .
C15 C -0.0204(2) 0.5869(3) 0.57297(13) 0.0924(9) Uani 1 1 d . . . . .
C16 C -0.0817(2) 0.6794(4) 0.55315(13) 0.1031(12) Uani 1 1 d . . . . .
C17 C -0.0175(3) 0.7728(3) 0.55795(10) 0.0871(9) Uani 1 1 d . . . . .
C18 C 0.1094(2) 0.7749(2) 0.58205(8) 0.0639(6) Uani 1 1 d . . . . .
C19 C 0.41494(15) 0.58489(14) 0.62832(7) 0.0409(3) Uani 1 1 d . . . . .
C20 C 0.52162(16) 0.55851(15) 0.66616(7) 0.0463(4) Uani 1 1 d . . . . .
C21 C 0.60433(16) 0.47490(16) 0.65903(8) 0.0507(4) Uani 1 1 d . . . . .
C22 C 0.58558(18) 0.41409(15) 0.61081(8) 0.0521(4) Uani 1 1 d . . . . .
C23 C 0.48254(19) 0.43743(15) 0.57095(8) 0.0510(4) Uani 1 1 d . . . . .
C24 C 0.40179(17) 0.52093(15) 0.57974(7) 0.0465(4) Uani 1 1 d . . . . .
C25 C 0.41654(17) 0.78231(15) 0.60114(7) 0.0467(4) Uani 1 1 d . . . . .
C26 C 0.52820(19) 0.82955(18) 0.62703(9) 0.0561(5) Uani 1 1 d . . . . .
C27 C 0.6152(2) 0.88521(19) 0.59866(11) 0.0657(6) Uani 1 1 d . . . . .
C28 C 0.5919(2) 0.89484(18) 0.54060(11) 0.0668(6) Uani 1 1 d . . . . .
C29 C 0.4831(2) 0.85139(17) 0.51283(9) 0.0627(6) Uani 1 1 d . . . . .
C30 C 0.3985(2) 0.79665(16) 0.54239(8) 0.0539(5) Uani 1 1 d . . . . .
B1 B 0.32884(17) 0.69445(16) 0.63238(7) 0.0407(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
F1 C14 1.352(3) . ?
F2 C15 1.334(4) . ?
F3 C16 1.346(3) . ?
F4 C17 1.226(15) . ?
F4' C17 1.491(15) . ?
F5 C18 1.356(3) . ?
F6 C20 1.342(2) . ?
F7 C21 1.346(2) . ?
F8 C22 1.342(2) . ?
F9 C23 1.349(2) . ?
F10 C24 1.346(2) . ?
F12 C26 1.355(3) . ?
F13 C27 1.344(3) . ?
F14 C28 1.349(2) . ?
F15 C29 1.349(3) . ?
F16 C30 1.341(3) . ?
N1 C1 1.371(2) . ?
N1 C3 1.376(3) . ?
N1 C4 1.509(3) . ?
N2 C1 1.367(2) . ?
N2 C2 1.378(3) . ?
N2 C8 1.514(3) . ?
N3 N4 1.363(2) . ?
N3 C1 1.387(2) . ?
N4 C12 1.292(2) . ?
N4 B1 1.643(2) . ?
C2 C3 1.327(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C6 1.515(3) . ?
C4 C5 1.518(3) . ?
C4 C7 1.536(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C11 1.514(3) . ?
C8 C10 1.532(4) . ?
C8 C9 1.534(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C13 C14 1.384(3) . ?
C13 C18 1.386(3) . ?
C13 B1 1.648(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.379(5) . ?
C16 C17 1.347(5) . ?
C17 C18 1.380(3) . ?
C19 C20 1.384(2) . ?
C19 C24 1.398(2) . ?
C19 B1 1.651(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.370(3) . ?
C22 C23 1.375(3) . ?
C23 C24 1.377(3) . ?
C25 C26 1.384(3) . ?
C25 C30 1.398(3) . ?
C25 B1 1.667(3) . ?
C26 C27 1.388(3) . ?
C27 C28 1.377(4) . ?
C28 C29 1.356(4) . ?
C29 C30 1.381(3) . ?

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
C1 N1 C3 108.55(17) . . ?
C1 N1 C4 127.67(15) . . ?
C3 N1 C4 123.59(17) . . ?
C1 N2 C2 108.54(18) . . ?
C1 N2 C8 127.50(16) . . ?
C2 N2 C8 123.60(18) . . ?
N4 N3 C1 117.60(14) . . ?
C12 N4 N3 125.34(14) . . ?
C12 N4 B1 119.71(14) . . ?
N3 N4 B1 114.18(13) . . ?
N2 C1 N1 106.33(15) . . ?
N2 C1 N3 126.79(16) . . ?
N1 C1 N3 125.94(16) . . ?
C3 C2 N2 108.3(2) . . ?
C3 C2 H2 125.8 . . ?
N2 C2 H2 125.8 . . ?
C2 C3 N1 108.26(19) . . ?
C2 C3 H3 125.9 . . ?
N1 C3 H3 125.9 . . ?
N1 C4 C6 108.46(17) . . ?
N1 C4 C5 107.98(16) . . ?
C6 C4 C5 113.5(2) . . ?
N1 C4 C7 109.33(18) . . ?
C6 C4 C7 108.96(19) . . ?
C5 C4 C7 108.54(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C8 N2 109.02(19) . . ?
C11 C8 C10 114.1(2) . . ?
N2 C8 C10 106.74(19) . . ?
C11 C8 C9 108.4(2) . . ?
N2 C8 C9 109.1(2) . . ?
C10 C8 C9 109.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 120.0 . . ?
N4 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C14 C13 C18 113.50(19) . . ?
C14 C13 B1 124.69(18) . . ?
C18 C13 B1 121.70(19) . . ?
F1 C14 C13 121.01(18) . . ?
F1 C14 C15 115.2(2) . . ?
C13 C14 C15 123.8(3) . . ?
F2 C15 C16 120.8(3) . . ?
F2 C15 C14 120.2(3) . . ?
C16 C15 C14 119.0(3) . . ?
F3 C16 C17 120.2(4) . . ?
F3 C16 C15 120.1(4) . . ?
C17 C16 C15 119.6(2) . . ?
F4 C17 C16 110.8(9) . . ?
F4 C17 C18 129.3(9) . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 F4' 127.4(7) . . ?
C18 C17 F4' 112.8(7) . . ?
F5 C18 C17 115.6(2) . . ?
F5 C18 C13 120.12(19) . . ?
C17 C18 C13 124.3(3) . . ?
C20 C19 C24 112.83(15) . . ?
C20 C19 B1 124.24(15) . . ?
C24 C19 B1 121.77(14) . . ?
F6 C20 C21 115.01(15) . . ?
F6 C20 C19 120.31(16) . . ?
C21 C20 C19 124.62(16) . . ?
F7 C21 C22 119.63(17) . . ?
F7 C21 C20 120.53(17) . . ?
C22 C21 C20 119.83(17) . . ?
F8 C22 C21 120.84(17) . . ?
F8 C22 C23 120.71(17) . . ?
C21 C22 C23 118.45(16) . . ?
F9 C23 C22 119.81(16) . . ?
F9 C23 C24 120.18(17) . . ?
C22 C23 C24 120.01(16) . . ?
F10 C24 C23 115.13(15) . . ?
F10 C24 C19 120.65(15) . . ?
C23 C24 C19 124.19(16) . . ?
C26 C25 C30 112.97(17) . . ?
C26 C25 B1 124.47(16) . . ?
C30 C25 B1 121.18(17) . . ?
F12 C26 C25 120.74(17) . . ?
F12 C26 C27 114.6(2) . . ?
C25 C26 C27 124.6(2) . . ?
F13 C27 C28 120.9(2) . . ?
F13 C27 C26 120.0(2) . . ?
C28 C27 C26 119.2(2) . . ?
F14 C28 C29 120.9(2) . . ?
F14 C28 C27 120.1(3) . . ?
C29 C28 C27 119.03(19) . . ?
F15 C29 C28 119.4(2) . . ?
F15 C29 C30 120.3(2) . . ?
C28 C29 C30 120.3(2) . . ?
F16 C30 C29 114.71(18) . . ?
F16 C30 C25 121.36(18) . . ?
C29 C30 C25 123.9(2) . . ?
N4 B1 C13 101.07(12) . . ?
N4 B1 C19 114.89(13) . . ?
C13 B1 C19 114.57(15) . . ?
N4 B1 C25 112.65(14) . . ?
C13 B1 C25 113.53(15) . . ?
C19 B1 C25 100.76(13) . . ?

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
C1 N3 N4 C12 0.4(2) . . . . ?
C1 N3 N4 B1 -169.46(13) . . . . ?
C2 N2 C1 N1 -0.9(3) . . . . ?
C8 N2 C1 N1 172.4(2) . . . . ?
C2 N2 C1 N3 -170.2(2) . . . . ?
C8 N2 C1 N3 3.0(3) . . . . ?
C3 N1 C1 N2 0.8(2) . . . . ?
C4 N1 C1 N2 -174.23(19) . . . . ?
C3 N1 C1 N3 170.3(2) . . . . ?
C4 N1 C1 N3 -4.8(3) . . . . ?
N4 N3 C1 N2 -95.8(2) . . . . ?
N4 N3 C1 N1 96.9(2) . . . . ?
C1 N2 C2 C3 0.6(3) . . . . ?
C8 N2 C2 C3 -173.0(3) . . . . ?
N2 C2 C3 N1 -0.1(4) . . . . ?
C1 N1 C3 C2 -0.5(3) . . . . ?
C4 N1 C3 C2 174.8(2) . . . . ?
C1 N1 C4 C6 -66.2(2) . . . . ?
C3 N1 C4 C6 119.4(2) . . . . ?
C1 N1 C4 C5 57.2(3) . . . . ?
C3 N1 C4 C5 -117.2(2) . . . . ?
C1 N1 C4 C7 175.1(2) . . . . ?
C3 N1 C4 C7 0.7(3) . . . . ?
C1 N2 C8 C11 63.1(3) . . . . ?
C2 N2 C8 C11 -124.6(3) . . . . ?
C1 N2 C8 C10 -60.6(3) . . . . ?
C2 N2 C8 C10 111.7(3) . . . . ?
C1 N2 C8 C9 -178.8(3) . . . . ?
C2 N2 C8 C9 -6.5(4) . . . . ?
C18 C13 C14 F1 -177.11(18) . . . . ?
B1 C13 C14 F1 -0.9(3) . . . . ?
C18 C13 C14 C15 1.8(3) . . . . ?
B1 C13 C14 C15 178.0(2) . . . . ?
F1 C14 C15 F2 -1.0(4) . . . . ?
C13 C14 C15 F2 -180.0(2) . . . . ?
F1 C14 C15 C16 178.1(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
F2 C15 C16 F3 0.0(5) . . . . ?
C14 C15 C16 F3 -179.1(3) . . . . ?
F2 C15 C16 C17 178.6(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
F3 C16 C17 F4 2.5(9) . . . . ?
C15 C16 C17 F4 -176.1(9) . . . . ?
F3 C16 C17 C18 179.3(2) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
F3 C16 C17 F4' -3.0(8) . . . . ?
C15 C16 C17 F4' 178.4(7) . . . . ?
F4 C17 C18 F5 -3.3(11) . . . . ?
C16 C17 C18 F5 -179.5(2) . . . . ?
F4' C17 C18 F5 2.5(6) . . . . ?
F4 C17 C18 C13 176.6(10) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
F4' C17 C18 C13 -177.6(6) . . . . ?
C14 C13 C18 F5 178.31(17) . . . . ?
B1 C13 C18 F5 1.9(3) . . . . ?
C14 C13 C18 C17 -1.6(3) . . . . ?
B1 C13 C18 C17 -177.93(18) . . . . ?
C24 C19 C20 F6 173.91(16) . . . . ?
B1 C19 C20 F6 6.0(3) . . . . ?
C24 C19 C20 C21 -3.0(3) . . . . ?
B1 C19 C20 C21 -170.87(17) . . . . ?
F6 C20 C21 F7 4.2(3) . . . . ?
C19 C20 C21 F7 -178.76(18) . . . . ?
F6 C20 C21 C22 -174.65(18) . . . . ?
C19 C20 C21 C22 2.4(3) . . . . ?
F7 C21 C22 F8 0.2(3) . . . . ?
C20 C21 C22 F8 179.04(18) . . . . ?
F7 C21 C22 C23 -179.87(18) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
F8 C22 C23 F9 0.0(3) . . . . ?
C21 C22 C23 F9 -179.88(18) . . . . ?
F8 C22 C23 C24 -179.45(18) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
F9 C23 C24 F10 -3.3(3) . . . . ?
C22 C23 C24 F10 176.21(18) . . . . ?
F9 C23 C24 C19 179.00(18) . . . . ?
C22 C23 C24 C19 -1.5(3) . . . . ?
C20 C19 C24 F10 -175.05(16) . . . . ?
B1 C19 C24 F10 -6.8(3) . . . . ?
C20 C19 C24 C23 2.5(3) . . . . ?
B1 C19 C24 C23 170.75(17) . . . . ?
C30 C25 C26 F12 -179.37(18) . . . . ?
B1 C25 C26 F12 -12.7(3) . . . . ?
C30 C25 C26 C27 -0.4(3) . . . . ?
B1 C25 C26 C27 166.29(19) . . . . ?
F12 C26 C27 F13 -0.9(3) . . . . ?
C25 C26 C27 F13 -180.0(2) . . . . ?
F12 C26 C27 C28 178.58(19) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
F13 C27 C28 F14 0.0(3) . . . . ?
C26 C27 C28 F14 -179.51(19) . . . . ?
F13 C27 C28 C29 -179.3(2) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
F14 C28 C29 F15 0.2(3) . . . . ?
C27 C28 C29 F15 179.46(18) . . . . ?
F14 C28 C29 C30 179.60(18) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
F15 C29 C30 F16 0.3(3) . . . . ?
C28 C29 C30 F16 -179.01(18) . . . . ?
F15 C29 C30 C25 179.66(17) . . . . ?
C28 C29 C30 C25 0.3(3) . . . . ?
C26 C25 C30 F16 179.74(17) . . . . ?
B1 C25 C30 F16 12.6(3) . . . . ?
C26 C25 C30 C29 0.5(3) . . . . ?
B1 C25 C30 C29 -166.69(17) . . . . ?
C12 N4 B1 C13 -87.98(18) . . . . ?
N3 N4 B1 C13 82.47(16) . . . . ?
C12 N4 B1 C19 148.11(15) . . . . ?
N3 N4 B1 C19 -41.43(18) . . . . ?
C12 N4 B1 C25 33.5(2) . . . . ?
N3 N4 B1 C25 -156.04(13) . . . . ?
C14 C13 B1 N4 -94.60(19) . . . . ?
C18 C13 B1 N4 81.35(19) . . . . ?
C14 C13 B1 C19 29.5(2) . . . . ?
C18 C13 B1 C19 -154.53(16) . . . . ?
C14 C13 B1 C25 144.53(17) . . . . ?
C18 C13 B1 C25 -39.5(2) . . . . ?
C20 C19 B1 N4 -38.6(2) . . . . ?
C24 C19 B1 N4 154.57(15) . . . . ?
C20 C19 B1 C13 -155.01(16) . . . . ?
C24 C19 B1 C13 38.2(2) . . . . ?
C20 C19 B1 C25 82.74(19) . . . . ?
C24 C19 B1 C25 -84.09(19) . . . . ?
C26 C25 B1 N4 44.4(2) . . . . ?
C30 C25 B1 N4 -149.97(15) . . . . ?
C26 C25 B1 C13 158.53(17) . . . . ?
C30 C25 B1 C13 -35.9(2) . . . . ?
C26 C25 B1 C19 -78.5(2) . . . . ?
C30 C25 B1 C19 87.12(18) . . . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.037

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_KB_ItbuNNCH2salt_2_a
_database_code_depnum_ccdc_archive 'CCDC 2529673'
loop_
_audit_author_name
_audit_author_address
'KAJAL BALAYAN' 'NATIONAL CHEMICAL LABORATORY PUNE'
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H23 N4 Cl), 0.75 (H2 O)'
_chemical_formula_sum            'C24 H47.50 Cl2 N8 O0.75'
_chemical_formula_weight         531.10

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5515(12)
_cell_length_b                   11.5612(13)
_cell_length_c                   21.090(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.906(3)
_cell_angle_gamma                90
_cell_volume                     3058.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    201(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             1150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.241
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1118
_exptl_absorpt_correction_T_max  0.1504
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      201(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            87615
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.861
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5672
_reflns_number_gt                4793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+3.1623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct method'
_atom_sites_solution_secondary   'difference Fourier'
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5672
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1991
_refine_ls_wR_factor_gt          0.1901
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.57289(6) -0.02293(9) 0.62229(4) 0.0614(3) Uani 1 1 d . . . . .
N1 N 0.90340(18) 0.2566(2) 0.63290(11) 0.0421(5) Uani 1 1 d . . . . .
N2 N 0.85453(17) 0.1904(2) 0.72469(11) 0.0405(5) Uani 1 1 d . . . . .
N3 N 0.8127(2) 0.0724(2) 0.63220(13) 0.0499(6) Uani 1 1 d . . . . .
H3 H 0.748(3) 0.058(4) 0.6294(19) 0.075 Uiso 1 1 d . U . . .
N4 N 0.8863(2) -0.0130(3) 0.62053(16) 0.0659(8) Uani 1 1 d . . . . .
C1 C 0.8531(2) 0.1693(3) 0.66162(13) 0.0401(6) Uani 1 1 d . . . . .
C2 C 0.9068(2) 0.2937(3) 0.73539(13) 0.0433(6) Uani 1 1 d . . . . .
H2 H 0.918871 0.330102 0.775363 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9377(2) 0.3335(3) 0.67904(13) 0.0452(7) Uani 1 1 d . . . . .
H3A H 0.976492 0.402747 0.672227 0.054 Uiso 1 1 calc R U . . .
C4 C 0.9176(2) 0.2832(3) 0.56295(13) 0.0501(7) Uani 1 1 d . . . . .
C5 C 0.8620(4) 0.3979(4) 0.54999(18) 0.0779(12) Uani 1 1 d . . . . .
H5A H 0.866188 0.417060 0.504879 0.117 Uiso 1 1 calc R U . . .
H5B H 0.896931 0.458688 0.575507 0.117 Uiso 1 1 calc R U . . .
H5C H 0.787080 0.391867 0.561219 0.117 Uiso 1 1 calc R U . . .
C6 C 0.8719(4) 0.1905(4) 0.51875(17) 0.0929(16) Uani 1 1 d . . . . .
H6A H 0.880574 0.214355 0.474617 0.139 Uiso 1 1 calc R U . . .
H6B H 0.796034 0.179989 0.526557 0.139 Uiso 1 1 calc R U . . .
H6C H 0.909815 0.117526 0.526556 0.139 Uiso 1 1 calc R U . . .
C7 C 1.0361(3) 0.2961(4) 0.55356(18) 0.0765(11) Uani 1 1 d . . . . .
H7A H 1.047927 0.322638 0.510225 0.115 Uiso 1 1 calc R U . . .
H7B H 1.071272 0.221330 0.560496 0.115 Uiso 1 1 calc R U . . .
H7C H 1.065647 0.352809 0.583879 0.115 Uiso 1 1 calc R U . . .
C8 C 0.7982(2) 0.1221(3) 0.77521(14) 0.0465(7) Uani 1 1 d . . . . .
C9 C 0.6791(2) 0.1399(4) 0.76450(17) 0.0628(9) Uani 1 1 d . . . . .
H9A H 0.640952 0.102117 0.798615 0.094 Uiso 1 1 calc R U . . .
H9B H 0.656379 0.106087 0.723627 0.094 Uiso 1 1 calc R U . . .
H9C H 0.663118 0.222829 0.764336 0.094 Uiso 1 1 calc R U . . .
C10 C 0.8335(3) 0.1683(4) 0.83977(16) 0.0681(10) Uani 1 1 d . . . . .
H10A H 0.799939 0.123036 0.872939 0.102 Uiso 1 1 calc R U . . .
H10B H 0.812202 0.249555 0.843273 0.102 Uiso 1 1 calc R U . . .
H10C H 0.911199 0.162251 0.844873 0.102 Uiso 1 1 calc R U . . .
C11 C 0.8284(3) -0.0049(3) 0.77078(19) 0.0712(11) Uani 1 1 d . . . . .
H11A H 0.800584 -0.046755 0.807091 0.107 Uiso 1 1 calc R U . . .
H11B H 0.906188 -0.012207 0.771055 0.107 Uiso 1 1 calc R U . . .
H11C H 0.797840 -0.037554 0.731341 0.107 Uiso 1 1 calc R U . . .
C12 C 0.8510(4) -0.1036(4) 0.5946(2) 0.0850(13) Uani 1 1 d . . . . .
H12A H 0.777090 -0.110566 0.584113 0.102 Uiso 1 1 calc R U . . .
H12B H 0.898199 -0.165196 0.585502 0.102 Uiso 1 1 calc R U . . .
Cl2 Cl 0.07313(6) 0.59987(7) 0.62820(3) 0.0520(2) Uani 1 1 d . . . . .
N5 N 0.39530(19) 0.3354(2) 0.64154(12) 0.0475(6) Uani 1 1 d . . . . .
N6 N 0.35473(18) 0.3992(2) 0.73536(12) 0.0449(6) Uani 1 1 d . . . . .
N7 N 0.3145(2) 0.5241(3) 0.64555(15) 0.0586(8) Uani 1 1 d . . . . .
H7 H 0.249(4) 0.541(4) 0.635(2) 0.088 Uiso 1 1 d . U . . .
N8 N 0.3921(2) 0.6043(3) 0.63331(15) 0.0654(8) Uani 1 1 d . . . . .
C13 C 0.3509(2) 0.4241(3) 0.67296(14) 0.0446(7) Uani 1 1 d . . . . .
C14 C 0.4295(2) 0.2552(3) 0.68600(16) 0.0523(8) Uani 1 1 d . . . . .
H14 H 0.465582 0.184983 0.677393 0.063 Uiso 1 1 calc R U . . .
C15 C 0.4133(3) 0.3190(3) 0.57177(16) 0.0618(9) Uani 1 1 d . . . . .
C16 C 0.4034(2) 0.2930(3) 0.74326(15) 0.0495(7) Uani 1 1 d . . . . .
H16 H 0.416082 0.253753 0.782372 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3491(5) 0.4020(5) 0.5304(2) 0.1085(19) Uani 1 1 d . . . . .
H17A H 0.347399 0.374251 0.486462 0.163 Uiso 1 1 calc R U . . .
H17B H 0.382165 0.478751 0.532413 0.163 Uiso 1 1 calc R U . . .
H17C H 0.276260 0.406703 0.545477 0.163 Uiso 1 1 calc R U . . .
C18 C 0.5318(4) 0.3301(6) 0.5635(2) 0.115(2) Uani 1 1 d . . . . .
H18A H 0.547893 0.317196 0.518900 0.172 Uiso 1 1 calc R U . . .
H18B H 0.569315 0.272417 0.589985 0.172 Uiso 1 1 calc R U . . .
H18C H 0.555209 0.407785 0.576255 0.172 Uiso 1 1 calc R U . . .
C19 C 0.3760(4) 0.1980(4) 0.5553(2) 0.0880(13) Uani 1 1 d . . . . .
H19A H 0.383827 0.184369 0.509846 0.132 Uiso 1 1 calc R U . . .
H19B H 0.300940 0.189533 0.565818 0.132 Uiso 1 1 calc R U . . .
H19C H 0.419102 0.141729 0.579619 0.132 Uiso 1 1 calc R U . . .
C20 C 0.3033(2) 0.4681(3) 0.78732(15) 0.0501(7) Uani 1 1 d . . . . .
C21 C 0.1835(3) 0.4521(4) 0.77875(17) 0.0626(9) Uani 1 1 d . . . . .
H21A H 0.147805 0.486686 0.814766 0.094 Uiso 1 1 calc R U . . .
H21B H 0.166842 0.369296 0.776560 0.094 Uiso 1 1 calc R U . . .
H21C H 0.158514 0.489798 0.739383 0.094 Uiso 1 1 calc R U . . .
C22 C 0.3355(3) 0.5951(3) 0.7836(2) 0.0754(11) Uani 1 1 d . . . . .
H22A H 0.309681 0.636493 0.820605 0.113 Uiso 1 1 calc R U . . .
H22B H 0.304149 0.629453 0.744783 0.113 Uiso 1 1 calc R U . . .
H22C H 0.413340 0.600970 0.782944 0.113 Uiso 1 1 calc R U . . .
C23 C 0.3419(3) 0.4185(4) 0.85108(17) 0.0690(10) Uani 1 1 d . . . . .
H23A H 0.305617 0.457953 0.885373 0.103 Uiso 1 1 calc R U . . .
H23B H 0.419017 0.430025 0.856411 0.103 Uiso 1 1 calc R U . . .
H23C H 0.325821 0.335582 0.852403 0.103 Uiso 1 1 calc R U . . .
C24 C 0.3614(4) 0.6970(3) 0.60714(18) 0.0744(11) Uani 1 1 d . . . . .
H24A H 0.287872 0.708634 0.596936 0.089 Uiso 1 1 calc R U . . .
H24B H 0.411745 0.755328 0.597634 0.089 Uiso 1 1 calc R U . . .
O1 O 0.3738(4) 0.9233(4) 0.5206(2) 0.0892(12) Uani 0.75 1 d G . P . .
H1A H 0.385043 0.948144 0.482440 0.134 Uiso 0.75 1 d G U P . .
H1B H 0.430579 0.934268 0.544544 0.134 Uiso 0.75 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1 C1 1.345(4) . ?
N1 C3 1.377(4) . ?
N1 C4 1.523(4) . ?
N2 C1 1.352(4) . ?
N2 C2 1.377(4) . ?
N2 C8 1.519(4) . ?
N3 C1 1.370(4) . ?
N3 N4 1.380(4) . ?
N3 H3 0.83(4) . ?
N4 C12 1.255(5) . ?
C2 C3 1.344(4) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C7 1.514(5) . ?
C4 C5 1.519(5) . ?
C4 C6 1.519(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.515(5) . ?
C8 C9 1.519(4) . ?
C8 C11 1.520(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
N5 C13 1.351(4) . ?
N5 C14 1.377(4) . ?
N5 C15 1.508(4) . ?
N6 C13 1.347(4) . ?
N6 C16 1.379(4) . ?
N6 C20 1.517(4) . ?
N7 C13 1.365(4) . ?
N7 N8 1.375(4) . ?
N7 H7 0.87(5) . ?
N8 C24 1.260(4) . ?
C14 C16 1.335(5) . ?
C14 H14 0.9500 . ?
C15 C18 1.509(6) . ?
C15 C17 1.511(6) . ?
C15 C19 1.512(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.520(4) . ?
C20 C22 1.525(5) . ?
C20 C23 1.526(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
O1 H1A 0.8701 . ?
O1 H1B 0.8699 . ?

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
C1 N1 C3 107.9(2) . . ?
C1 N1 C4 131.2(2) . . ?
C3 N1 C4 120.7(2) . . ?
C1 N2 C2 108.0(2) . . ?
C1 N2 C8 127.2(2) . . ?
C2 N2 C8 124.5(2) . . ?
C1 N3 N4 115.2(2) . . ?
C1 N3 H3 123(3) . . ?
N4 N3 H3 120(3) . . ?
C12 N4 N3 116.5(3) . . ?
N1 C1 N2 108.4(2) . . ?
N1 C1 N3 125.6(3) . . ?
N2 C1 N3 125.9(3) . . ?
C3 C2 N2 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
N2 C2 H2 126.2 . . ?
C2 C3 N1 108.1(3) . . ?
C2 C3 H3A 125.9 . . ?
N1 C3 H3A 125.9 . . ?
C7 C4 C5 109.7(3) . . ?
C7 C4 C6 109.9(3) . . ?
C5 C4 C6 110.1(3) . . ?
C7 C4 N1 107.1(3) . . ?
C5 C4 N1 106.4(3) . . ?
C6 C4 N1 113.5(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 110.1(3) . . ?
C10 C8 N2 108.5(3) . . ?
C9 C8 N2 107.7(2) . . ?
C10 C8 C11 109.3(3) . . ?
C9 C8 C11 111.6(3) . . ?
N2 C8 C11 109.7(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 120.0 . . ?
N4 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C13 N5 C14 107.5(3) . . ?
C13 N5 C15 130.6(3) . . ?
C14 N5 C15 121.8(3) . . ?
C13 N6 C16 108.1(3) . . ?
C13 N6 C20 126.2(2) . . ?
C16 N6 C20 125.3(2) . . ?
C13 N7 N8 114.9(3) . . ?
C13 N7 H7 127(3) . . ?
N8 N7 H7 118(3) . . ?
C24 N8 N7 116.6(3) . . ?
N6 C13 N5 108.4(2) . . ?
N6 C13 N7 126.6(3) . . ?
N5 C13 N7 125.0(3) . . ?
C16 C14 N5 108.4(3) . . ?
C16 C14 H14 125.8 . . ?
N5 C14 H14 125.8 . . ?
N5 C15 C18 106.4(3) . . ?
N5 C15 C17 112.9(3) . . ?
C18 C15 C17 112.8(4) . . ?
N5 C15 C19 106.5(3) . . ?
C18 C15 C19 110.5(4) . . ?
C17 C15 C19 107.4(4) . . ?
C14 C16 N6 107.6(3) . . ?
C14 C16 H16 126.2 . . ?
N6 C16 H16 126.2 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C21 107.0(3) . . ?
N6 C20 C22 110.4(3) . . ?
C21 C20 C22 112.0(3) . . ?
N6 C20 C23 108.0(3) . . ?
C21 C20 C23 110.0(3) . . ?
C22 C20 C23 109.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 H24A 120.0 . . ?
N8 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
H1A O1 H1B 109.5 . . ?

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
C1 N3 N4 C12 178.8(4) . . . . ?
C3 N1 C1 N2 0.5(3) . . . . ?
C4 N1 C1 N2 -174.3(3) . . . . ?
C3 N1 C1 N3 -176.3(3) . . . . ?
C4 N1 C1 N3 9.0(5) . . . . ?
C2 N2 C1 N1 0.1(3) . . . . ?
C8 N2 C1 N1 173.5(2) . . . . ?
C2 N2 C1 N3 176.9(3) . . . . ?
C8 N2 C1 N3 -9.8(4) . . . . ?
N4 N3 C1 N1 80.8(4) . . . . ?
N4 N3 C1 N2 -95.4(4) . . . . ?
C1 N2 C2 C3 -0.7(3) . . . . ?
C8 N2 C2 C3 -174.3(3) . . . . ?
N2 C2 C3 N1 1.0(3) . . . . ?
C1 N1 C3 C2 -0.9(3) . . . . ?
C4 N1 C3 C2 174.5(3) . . . . ?
C1 N1 C4 C7 -125.4(3) . . . . ?
C3 N1 C4 C7 60.3(4) . . . . ?
C1 N1 C4 C5 117.3(3) . . . . ?
C3 N1 C4 C5 -56.9(4) . . . . ?
C1 N1 C4 C6 -3.9(5) . . . . ?
C3 N1 C4 C6 -178.2(3) . . . . ?
C1 N2 C8 C10 173.0(3) . . . . ?
C2 N2 C8 C10 -14.6(4) . . . . ?
C1 N2 C8 C9 -67.9(4) . . . . ?
C2 N2 C8 C9 104.5(3) . . . . ?
C1 N2 C8 C11 53.7(4) . . . . ?
C2 N2 C8 C11 -133.9(3) . . . . ?
C13 N7 N8 C24 179.0(3) . . . . ?
C16 N6 C13 N5 0.5(3) . . . . ?
C20 N6 C13 N5 -172.9(3) . . . . ?
C16 N6 C13 N7 -175.9(3) . . . . ?
C20 N6 C13 N7 10.7(5) . . . . ?
C14 N5 C13 N6 -1.4(3) . . . . ?
C15 N5 C13 N6 -178.9(3) . . . . ?
C14 N5 C13 N7 175.1(3) . . . . ?
C15 N5 C13 N7 -2.3(5) . . . . ?
N8 N7 C13 N6 95.8(4) . . . . ?
N8 N7 C13 N5 -80.0(4) . . . . ?
C13 N5 C14 C16 1.9(4) . . . . ?
C15 N5 C14 C16 179.5(3) . . . . ?
C13 N5 C15 C18 108.6(4) . . . . ?
C14 N5 C15 C18 -68.4(5) . . . . ?
C13 N5 C15 C17 -15.7(5) . . . . ?
C14 N5 C15 C17 167.2(4) . . . . ?
C13 N5 C15 C19 -133.4(4) . . . . ?
C14 N5 C15 C19 49.5(4) . . . . ?
N5 C14 C16 N6 -1.5(4) . . . . ?
C13 N6 C16 C14 0.6(3) . . . . ?
C20 N6 C16 C14 174.1(3) . . . . ?
C13 N6 C20 C21 69.8(4) . . . . ?
C16 N6 C20 C21 -102.5(3) . . . . ?
C13 N6 C20 C22 -52.3(4) . . . . ?
C16 N6 C20 C22 135.4(3) . . . . ?
C13 N6 C20 C23 -171.8(3) . . . . ?
C16 N6 C20 C23 15.9(4) . . . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.055

