# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_92tup(1)
_database_code_depnum_ccdc_archive 'CCDC 2284736'
loop_
_audit_author_name
_audit_author_address
'Vladimir Lazarenko'
;NRC Kurchatov institute
Russia
;
_audit_update_record             
;
2023-12-04 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H26 Br Cu N8, Br, C2 H6 O'
_chemical_formula_sum            'C24 H32 Br2 Cu N8 O'
_chemical_formula_weight         671.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0018 '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'
Br Br -0.4930 2.7687 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3245 1.4035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0074 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0092 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1000(16)
_cell_length_b                   11.220(2)
_cell_length_c                   15.040(3)
_cell_angle_alpha                88.82(3)
_cell_angle_beta                 83.49(3)
_cell_angle_gamma                77.19(3)
_cell_volume                     1324.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.027
_cell_measurement_theta_min      1.429
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    4.370
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS, Kabsh 2010'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16256
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.567
_diffrn_reflns_theta_max         27.027
_diffrn_reflns_theta_min         1.429
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7454
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3995
_reflns_number_total             4958
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SHELXL93 (Sheldrick, 1993)'
_computing_data_collection       'MarCCD software'
_computing_data_reduction        'XDS, Kabsh 2010'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.900
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.038
_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)+(0.0607P)²+1.7271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N7(H7), C11(H11), C4(H4), C6(H6), C5(H5), C20(H20), C14(H14)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C),
 C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
2.d Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 0.47716(6) 0.26350(4) 0.92674(3) 0.02649(13) Uani 1 1 d . . . . .
Br2 Br 0.11895(6) -0.08474(5) 0.66568(3) 0.03109(14) Uani 1 1 d . . . . .
Cu1 Cu 0.36963(6) 0.38965(5) 0.79144(3) 0.02111(14) Uani 1 1 d . . . . .
N3 N 0.5972(5) 0.4223(3) 0.7384(2) 0.0208(7) Uani 1 1 d . . . . .
O005 O 0.4549(5) -0.1339(3) 0.7711(2) 0.0352(8) Uani 1 1 d . . . . .
H005 H 0.364537 -0.100245 0.749931 0.053 Uiso 1 1 calc R U . . .
N2 N 0.4688(5) 0.6183(4) 0.7907(2) 0.0236(8) Uani 1 1 d . . . . .
H2 H 0.468355 0.695149 0.801600 0.028 Uiso 1 1 calc R U . . .
N7 N 0.2882(5) 0.1567(4) 0.5877(2) 0.0235(8) Uani 1 1 d . . . . .
H7 H 0.232233 0.108854 0.619771 0.028 Uiso 1 1 calc R U . . .
N1 N 0.3362(5) 0.5666(3) 0.8172(2) 0.0214(7) Uani 1 1 d . . . . .
N6 N 0.1290(5) 0.4276(4) 0.8478(2) 0.0220(8) Uani 1 1 d . . . . .
N4 N 0.2939(5) 0.2714(4) 0.7161(2) 0.0241(8) Uani 1 1 d . . . . .
N5 N 0.2104(5) 0.1861(4) 0.7577(3) 0.0251(8) Uani 1 1 d . . . . .
N00C N 0.4349(5) 0.3174(4) 0.5831(2) 0.0245(8) Uani 1 1 d . . . . .
C11 C 0.7336(5) 0.5903(4) 0.7120(2) 0.0146(8) Uani 1 1 d . . . . .
H11 H 0.728854 0.674897 0.719787 0.017 Uiso 1 1 calc R U . . .
C2 C 0.0999(6) 0.2190(4) 0.8274(3) 0.0247(9) Uani 1 1 d . . . . .
C17 C 0.3385(5) 0.2483(5) 0.6289(3) 0.0259(10) Uani 1 1 d . . . . .
C10 C 0.6053(6) 0.5389(4) 0.7450(3) 0.0231(9) Uani 1 1 d . . . . .
C7 C 0.0684(6) 0.5450(4) 0.8750(3) 0.0233(9) Uani 1 1 d . . . . .
C4 C -0.1374(6) 0.3811(5) 0.9009(3) 0.0258(10) Uani 1 1 d . . . . .
H4 H -0.207380 0.323212 0.909339 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1923(6) 0.6247(4) 0.8588(3) 0.0223(9) Uani 1 1 d . . . . .
C6 C -0.0973(6) 0.5847(5) 0.9155(3) 0.0260(10) Uani 1 1 d . . . . .
H6 H -0.138841 0.667297 0.934264 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0325(6) 0.3454(4) 0.8608(3) 0.0244(9) Uani 1 1 d . . . . .
C21 C 0.3239(6) 0.1387(4) 0.4975(3) 0.0266(10) Uani 1 1 d . . . . .
C5 C -0.2007(6) 0.5011(5) 0.9278(3) 0.0272(10) Uani 1 1 d . . . . .
H5 H -0.314944 0.526291 0.954580 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4769(6) 0.2962(4) 0.4960(3) 0.0248(9) Uani 1 1 d . . . . .
C15 C 0.7382(6) 0.3447(4) 0.6974(3) 0.0239(9) Uani 1 1 d . . . . .
C20 C 0.4185(6) 0.2092(5) 0.4496(3) 0.0294(10) Uani 1 1 d . . . . .
H20 H 0.444214 0.199898 0.386584 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8685(6) 0.5164(5) 0.6678(3) 0.0264(10) Uani 1 1 d . . . . .
C1 C 0.0314(7) 0.1169(5) 0.8736(3) 0.0352(12) Uani 1 1 d . . . . .
H1A H 0.066277 0.043118 0.836200 0.053 Uiso 1 1 calc R U . . .
H1B H -0.093225 0.140582 0.883093 0.053 Uiso 1 1 calc R U . . .
H1C H 0.076597 0.100527 0.931400 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5966(6) 0.3657(5) 0.4485(3) 0.0307(11) Uani 1 1 d . . . . .
H19A H 0.531681 0.438837 0.421281 0.046 Uiso 1 1 calc R U . . .
H19B H 0.670958 0.314065 0.401619 0.046 Uiso 1 1 calc R U . . .
H19C H 0.666128 0.390021 0.491136 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2588(7) 0.0393(5) 0.4565(3) 0.0324(11) Uani 1 1 d . . . . .
H22A H 0.290459 -0.036659 0.489994 0.049 Uiso 1 1 calc R U . . .
H22B H 0.308937 0.026501 0.394087 0.049 Uiso 1 1 calc R U . . .
H22C H 0.134417 0.063343 0.458769 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1539(6) 0.7553(4) 0.8857(3) 0.0299(10) Uani 1 1 d . . . . .
H9A H 0.252033 0.773371 0.910989 0.045 Uiso 1 1 calc R U . . .
H9B H 0.054132 0.771952 0.930705 0.045 Uiso 1 1 calc R U . . .
H9C H 0.130271 0.806797 0.833218 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8745(6) 0.3921(5) 0.6600(3) 0.0277(10) Uani 1 1 d . . . . .
H14 H 0.971623 0.339819 0.629161 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7412(6) 0.2127(4) 0.6958(4) 0.0309(11) Uani 1 1 d . . . . .
H16A H 0.661765 0.193145 0.745135 0.046 Uiso 1 1 calc R U . . .
H16B H 0.856603 0.165952 0.702419 0.046 Uiso 1 1 calc R U . . .
H16C H 0.707233 0.191377 0.638739 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0106(6) 0.5737(5) 0.6286(4) 0.0341(11) Uani 1 1 d . . . . .
H13A H 0.993176 0.598729 0.566872 0.051 Uiso 1 1 calc R U . . .
H13B H 1.119434 0.514506 0.628912 0.051 Uiso 1 1 calc R U . . .
H13C H 1.012009 0.645548 0.664225 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5022(8) -0.0507(6) 0.8258(5) 0.0552(17) Uani 1 1 d . . . . .
H23A H 0.425614 -0.039708 0.882639 0.066 Uiso 1 1 calc R U . . .
H23B H 0.489495 0.029563 0.795649 0.066 Uiso 1 1 calc R U . . .
C24 C 0.6796(8) -0.0936(6) 0.8453(5) 0.0540(16) Uani 1 1 d . . . . .
H24A H 0.756929 -0.089299 0.790895 0.081 Uiso 1 1 calc R U . . .
H24B H 0.696971 -0.178244 0.866295 0.081 Uiso 1 1 calc R U . . .
H24C H 0.703118 -0.041663 0.891848 0.081 Uiso 1 1 calc R U . . .


_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
Br1 Cu1 2.5767(11) . ?
Cu1 N3 2.031(4) . ?
Cu1 N1 1.983(4) . ?
Cu1 N6 1.993(4) . ?
Cu1 N4 2.000(4) . ?
N3 C10 1.331(6) . ?
N3 C15 1.365(6) . ?
O005 H005 0.8400 . ?
O005 C23 1.399(7) . ?
N2 H2 0.8800 . ?
N2 N1 1.349(5) . ?
N2 C10 1.380(6) . ?
N7 H7 0.8800 . ?
N7 C17 1.370(6) . ?
N7 C21 1.364(6) . ?
N1 C8 1.299(6) . ?
N6 C7 1.354(6) . ?
N6 C3 1.333(6) . ?
N4 N5 1.389(5) . ?
N4 C17 1.335(6) . ?
N5 C2 1.301(6) . ?
N00C C17 1.346(6) . ?
N00C C18 1.328(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.340(6) . ?
C11 C12 1.335(6) . ?
C2 C3 1.478(7) . ?
C2 C1 1.504(7) . ?
C7 C8 1.483(7) . ?
C7 C6 1.390(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.413(6) . ?
C4 C5 1.381(7) . ?
C8 C9 1.484(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(7) . ?
C21 C20 1.361(7) . ?
C21 C22 1.505(7) . ?
C5 H5 0.9500 . ?
C18 C20 1.404(7) . ?
C18 C19 1.488(7) . ?
C15 C14 1.387(6) . ?
C15 C16 1.477(7) . ?
C20 H20 0.9500 . ?
C12 C14 1.391(7) . ?
C12 C13 1.498(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.472(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
N3 Cu1 Br1 97.24(11) . . ?
N1 Cu1 Br1 109.91(11) . . ?
N1 Cu1 N3 78.77(15) . . ?
N1 Cu1 N6 79.13(15) . . ?
N1 Cu1 N4 142.48(16) . . ?
N6 Cu1 Br1 92.86(11) . . ?
N6 Cu1 N3 157.72(15) . . ?
N6 Cu1 N4 85.03(15) . . ?
N4 Cu1 Br1 104.62(11) . . ?
N4 Cu1 N3 111.28(15) . . ?
C10 N3 Cu1 113.0(3) . . ?
C10 N3 C15 116.7(4) . . ?
C15 N3 Cu1 130.3(3) . . ?
C23 O005 H005 109.5 . . ?
N1 N2 H2 123.3 . . ?
N1 N2 C10 113.4(4) . . ?
C10 N2 H2 123.3 . . ?
C17 N7 H7 119.6 . . ?
C21 N7 H7 119.6 . . ?
C21 N7 C17 120.8(4) . . ?
N2 N1 Cu1 116.5(3) . . ?
C8 N1 Cu1 119.3(3) . . ?
C8 N1 N2 124.2(4) . . ?
C7 N6 Cu1 114.9(3) . . ?
C3 N6 Cu1 124.1(3) . . ?
C3 N6 C7 121.0(4) . . ?
N5 N4 Cu1 119.1(3) . . ?
C17 N4 Cu1 127.4(3) . . ?
C17 N4 N5 112.4(4) . . ?
C2 N5 N4 119.2(4) . . ?
C18 N00C C17 118.0(4) . . ?
C10 C11 H11 121.8 . . ?
C12 C11 H11 121.8 . . ?
C12 C11 C10 116.4(4) . . ?
N5 C2 C3 126.0(4) . . ?
N5 C2 C1 115.0(4) . . ?
C3 C2 C1 118.9(4) . . ?
N4 C17 N7 120.9(4) . . ?
N4 C17 N00C 117.9(4) . . ?
N00C C17 N7 121.2(4) . . ?
N3 C10 N2 118.1(4) . . ?
N3 C10 C11 127.3(4) . . ?
C11 C10 N2 114.6(4) . . ?
N6 C7 C8 114.8(4) . . ?
N6 C7 C6 121.3(4) . . ?
C6 C7 C8 123.9(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(4) . . ?
N1 C8 C7 111.7(4) . . ?
N1 C8 C9 124.6(4) . . ?
C7 C8 C9 123.6(4) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 C7 118.5(4) . . ?
C5 C6 H6 120.8 . . ?
N6 C3 C2 119.7(4) . . ?
N6 C3 C4 120.0(4) . . ?
C4 C3 C2 120.1(4) . . ?
N7 C21 C22 117.7(4) . . ?
C20 C21 N7 118.8(4) . . ?
C20 C21 C22 123.5(4) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N00C C18 C20 122.8(4) . . ?
N00C C18 C19 117.1(4) . . ?
C20 C18 C19 120.1(4) . . ?
N3 C15 C14 119.0(4) . . ?
N3 C15 C16 118.7(4) . . ?
C14 C15 C16 122.3(4) . . ?
C21 C20 C18 118.1(4) . . ?
C21 C20 H20 121.0 . . ?
C18 C20 H20 121.0 . . ?
C11 C12 C14 120.5(4) . . ?
C11 C12 C13 116.8(4) . . ?
C14 C12 C13 122.7(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C14 C12 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C12 C14 H14 120.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O005 C23 H23A 109.4 . . ?
O005 C23 H23B 109.4 . . ?
O005 C23 C24 111.2(5) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Cu1 N3 C10 N2 4.4(5) . . . . ?
Cu1 N3 C10 C11 -175.9(4) . . . . ?
Cu1 N3 C15 C14 174.8(3) . . . . ?
Cu1 N3 C15 C16 -6.2(6) . . . . ?
Cu1 N1 C8 C7 -3.9(5) . . . . ?
Cu1 N1 C8 C9 177.1(3) . . . . ?
Cu1 N6 C7 C8 -0.4(5) . . . . ?
Cu1 N6 C7 C6 -180.0(3) . . . . ?
Cu1 N6 C3 C2 -4.0(6) . . . . ?
Cu1 N6 C3 C4 -179.6(3) . . . . ?
Cu1 N4 N5 C2 39.5(5) . . . . ?
Cu1 N4 C17 N7 174.1(3) . . . . ?
Cu1 N4 C17 N00C -5.5(6) . . . . ?
N3 C15 C14 C12 2.5(7) . . . . ?
N2 N1 C8 C7 177.1(4) . . . . ?
N2 N1 C8 C9 -1.9(7) . . . . ?
N7 C21 C20 C18 0.9(7) . . . . ?
N1 N2 C10 N3 -5.1(6) . . . . ?
N1 N2 C10 C11 175.2(4) . . . . ?
N6 C7 C8 N1 2.7(5) . . . . ?
N6 C7 C8 C9 -178.2(4) . . . . ?
N6 C7 C6 C5 0.1(6) . . . . ?
N4 N5 C2 C3 9.8(7) . . . . ?
N4 N5 C2 C1 -173.5(4) . . . . ?
N5 N4 C17 N7 6.1(6) . . . . ?
N5 N4 C17 N00C -173.6(4) . . . . ?
N5 C2 C3 N6 -29.7(7) . . . . ?
N5 C2 C3 C4 145.9(5) . . . . ?
N00C C18 C20 C21 -4.3(7) . . . . ?
C11 C12 C14 C15 0.9(7) . . . . ?
C17 N7 C21 C20 3.5(7) . . . . ?
C17 N7 C21 C22 -177.7(4) . . . . ?
C17 N4 N5 C2 -151.3(4) . . . . ?
C17 N00C C18 C20 3.0(7) . . . . ?
C17 N00C C18 C19 -174.5(4) . . . . ?
C10 N3 C15 C14 -4.5(6) . . . . ?
C10 N3 C15 C16 174.5(4) . . . . ?
C10 N2 N1 Cu1 3.3(5) . . . . ?
C10 N2 N1 C8 -177.7(4) . . . . ?
C10 C11 C12 C14 -2.2(6) . . . . ?
C10 C11 C12 C13 178.4(4) . . . . ?
C7 N6 C3 C2 177.8(4) . . . . ?
C7 N6 C3 C4 2.1(6) . . . . ?
C7 C6 C5 C4 0.8(6) . . . . ?
C8 C7 C6 C5 -179.4(4) . . . . ?
C6 C7 C8 N1 -177.7(4) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C3 N6 C7 C8 177.9(4) . . . . ?
C3 N6 C7 C6 -1.6(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C21 N7 C17 N4 175.5(4) . . . . ?
C21 N7 C17 N00C -4.9(7) . . . . ?
C5 C4 C3 N6 -1.2(6) . . . . ?
C5 C4 C3 C2 -176.8(4) . . . . ?
C18 N00C C17 N7 1.6(7) . . . . ?
C18 N00C C17 N4 -178.8(4) . . . . ?
C15 N3 C10 N2 -176.2(4) . . . . ?
C15 N3 C10 C11 3.5(7) . . . . ?
C12 C11 C10 N3 -0.1(7) . . . . ?
C12 C11 C10 N2 179.6(4) . . . . ?
C1 C2 C3 N6 153.7(4) . . . . ?
C1 C2 C3 C4 -30.7(6) . . . . ?
C19 C18 C20 C21 173.1(4) . . . . ?
C22 C21 C20 C18 -177.8(5) . . . . ?
C16 C15 C14 C12 -176.5(4) . . . . ?
C13 C12 C14 C15 -179.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tup_150_100_autored
_database_code_depnum_ccdc_archive 'CCDC 2293621'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-09-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(HL3)Br] '
_chemical_formula_moiety         'C25 H20 Br Cu N9, 1[C3H7NO]'
_chemical_formula_sum            'C28 H27 Br Cu N10 O'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         663.04
_exptl_crystal_recrystallization_method 'from DMF'
_chemical_melting_point          >533
_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_diffrn_ambient_temperature      99.97(18)
_chemical_oxdiff_formula         'C25 H20 Br Cu N9'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.18990(10)
_cell_length_b                   11.4925(2)
_cell_length_c                   20.3508(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.5940(10)
_cell_angle_gamma                90
_cell_volume                     2782.40(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16923
_cell_measurement_temperature    99.97(18)
_cell_measurement_theta_max      75.8450
_cell_measurement_theta_min      3.6670
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    3.140
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1348
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 6 7 0.0824
7 -2 -6 0.1501
0 7 -4 0.0752
-1 6 -8 0.0734
-2 6 -6 0.0932
0 -6 8 0.0804
0 -4 11 0.0893
-1 2 -12 0.0936
0 1 13 0.0968
-2 -3 -11 0.1051
0 6 7 0.0826
-3 -6 -5 0.0914
0 7 3 0.0812
-2 -7 -2 0.0917
0 7 -5 0.0738
-1 -7 6 0.0761
0 6 -8 0.0728
0 -6 8 0.0780
-6 0 11 0.1533
0 -1 13 0.0950
-5 1 11 0.1465
1 -7 -5 0.0554
-7 -3 2 0.1404
1 -5 -10 0.0639

_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.151
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.2154 6.3603 6.8099 -0.6562 0.6202 0.4298
7.1992 -2.4845 -5.8130 0.0080 -0.0047 -1.0000
-0.4016 7.0170 -4.1892 -0.9466 -0.1770 0.2694
-0.5910 5.8553 -7.7158 -0.8650 -0.4712 0.1723
-1.8204 6.0128 -6.3690 -0.8263 -0.4505 0.3382
0.1290 -5.7527 8.1591 0.8730 0.4754 -0.1092
0.2755 -3.8716 10.9080 0.6876 0.7260 0.0090
-0.5062 1.6062 -12.3744 -0.4272 -0.8974 -0.1105
0.0194 0.9798 12.7694 0.1249 0.9508 0.2835
-1.9221 -2.7397 -10.8720 0.1816 -0.9763 -0.1175
0.0480 6.3611 6.7205 -0.6649 0.6310 0.3996
-2.6772 -6.0444 -5.1993 0.7241 -0.6860 -0.0715
0.1446 7.2166 3.2186 -0.8422 0.4016 0.3597
-2.1070 -7.0311 -1.8544 0.8971 -0.4271 -0.1127
0.0162 6.9776 -4.5743 -0.9602 -0.1784 0.2150
-1.1767 -6.7421 5.6099 0.9814 0.1827 -0.0591
-0.3490 5.8075 -7.9456 -0.8699 -0.4731 0.1396
-0.2461 -5.6537 8.4917 0.8769 0.4771 -0.0579
-5.7645 -0.1911 10.9229 0.3874 0.4115 0.8250
-0.0895 -1.3837 12.6963 0.4214 0.8865 0.1910
-5.2144 0.9458 11.4547 0.2413 0.5112 0.8249
1.0242 -6.8926 -5.0208 0.7361 -0.4488 -0.5067
-6.9941 -3.4673 1.8460 0.6526 -0.4007 0.6431
1.0092 -5.0095 -9.7773 0.4091 -0.7542 -0.5136

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.025
_diffrn_reflns_theta_min         3.715
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  33.00   1.00    1.00    --  -40.82  38.00 -30.00   98
  2  ω   -121.00   0.00   1.00    1.00    --  -40.82 -19.00 -30.00  121
  3  ω      7.00  34.00   1.00    1.00    --   40.82  83.00 -55.98   27
  4  ω    -21.00  73.00   1.00    1.00    --   40.82 -77.00   0.00   94
  5  ω     36.00 109.00   1.00    1.00    --  112.00-111.00 -30.00   73
  6  ω    103.00 178.00   1.00    1.00    --  112.00  77.00  30.00   75
  7  ω     36.00 145.00   1.00    1.00    --  112.00 -77.00 -30.00  109
  8  ω     36.00 109.00   1.00    1.00    --  112.00-111.00  90.00   73
  9  ω     30.00 106.00   1.00    1.00    --  112.00 -95.00 120.00   76
 10  ω     30.00 106.00   1.00    1.00    --  112.00 -95.00 150.00   76
 11  ω    103.00 178.00   1.00    1.00    --  112.00  77.00 -30.00   75
 12  ω     40.00 141.00   1.00    1.00    --  112.00 -61.00 -90.00  101
 13  ω     30.00 106.00   1.00    1.00    --  112.00 -95.00   0.00   76
 14  ω    104.00 178.00   1.00    1.00    --  112.00 111.00-150.00   74
 15  ω     36.00 140.00   1.00    1.00    --  112.00 -30.00-180.00  104
 16  ω     84.00 178.00   1.00    1.00    --  112.00  30.00 120.00   94
 17  ω     39.00 138.00   1.00    1.00    --  112.00 -45.00  60.00   99
 18  ω     40.00 141.00   1.00    1.00    --  112.00 -61.00-150.00  101
 19  ω     62.00 140.00   1.00    1.00    --  112.00 -61.00 150.00   78
 20  ω    112.00 145.00   1.00    1.00    --  112.00 -77.00-120.00   33
 21  ω    134.00 160.00   1.00    1.00    --  112.00 111.00 -90.00   26
 22  ω    114.00 140.00   1.00    1.00    --  112.00 178.00 150.00   26
 23  ω     63.00  97.00   1.00    1.00    --  112.00 178.00-150.00   34
 24  ω    119.00 145.00   1.00    1.00    --  112.00  77.00 150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0263003000
_diffrn_orient_matrix_UB_12      -0.1248289000
_diffrn_orient_matrix_UB_13      0.0193993000
_diffrn_orient_matrix_UB_21      0.0656014000
_diffrn_orient_matrix_UB_22      0.0219218000
_diffrn_orient_matrix_UB_23      0.0726791000
_diffrn_orient_matrix_UB_31      -0.1085143000
_diffrn_orient_matrix_UB_32      0.0435359000
_diffrn_orient_matrix_UB_33      0.0190225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5618
_reflns_number_total             5797
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.000128(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5797
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0109P)²+6.1422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1SB-O1SB
 1.22 with sigma of 0.02
 C1SB-N1SB
 1.36 with sigma of 0.02
 N1SB-C2SB
 1.45 with sigma of 0.02
 N1SB-C3SB
 1.46 with sigma of 0.02
 C1SB-C2SB
 2.46 with sigma of 0.04
 C1SB-C3SB
 2.45 with sigma of 0.04
 N1SB-C2SB \\sim N1SB-C3SB
 with sigma of 0.02
 C1SB-O1SB \\sim C1SA-O1SA
 with sigma of 0.02
 C1SB-N1SB \\sim C1SA-N1SA
 with sigma of 0.02
 N1SB-C2SB \\sim N1SA-C2SA
 with sigma of 0.02
 N1SB-C3SB \\sim N1SA-C3SB
 with sigma of 0.02
 C1SB-C2SB \\sim C1SA-C2SA
 with sigma of 0.04
 C1SB-C3SB \\sim C1SA-C3SB
 with sigma of 0.04
 O1SB-N1SB \\sim O1SA-N1SA
 with sigma of 0.04
 C2SB-C3SB \\sim C2SA-C3SB
 with sigma of 0.04
 N1SB-C3SB \\sim N1SB-C3SA
 with sigma of 0.02
3. Restrained planarity
 C1SB, O1SB, N1SB, C2SB, C3SB
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1SB \\sim O1SB \\sim N1SB \\sim C2SB \\sim C3SB: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C1SB, O1SB, N1SB, C2SB, C3SB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C2SA)=Sof(H2SD)=Sof(H2SE)=Sof(H2SF)=Sof(N1SA)=Sof(C1SA)=Sof(H1SA)=
 Sof(O1SA)=1-FVAR(1)
 Sof(C1SB)=Sof(H1SB)=Sof(O1SB)=Sof(N1SB)=Sof(C2SB)=Sof(H2SA)=Sof(H2SB)=
 Sof(H2SC)=FVAR(1)
 Sof(C3SA)=Sof(H3SD)=Sof(H3SE)=Sof(H3SF)=1-FVAR(2)
 Sof(C3SB)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C6(H6), C5(H5), C8(H8), C3(H3), C11(H11), C13(H13), C12(H12),
 C23(H23), C18(H18), C20(H20), C21(H21), C19(H19), C1SB(H1SB), C1SA(H1SA)
7.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C2SB(H2SA,H2SB,H2SC), C3SB(H3SA,
 H3SB,H3SC), C2SA(H2SD,H2SE,H2SF), C3SA(H3SD,H3SE,H3SF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.24289(2) 0.41553(2) 0.29577(2) 0.01942(8) Uani 1 1 d . . . . .
Cu1 Cu 0.37669(3) 0.51745(3) 0.40311(2) 0.01695(10) Uani 1 1 d . . . . .
N4 N 0.42965(17) 0.64667(19) 0.34501(10) 0.0163(4) Uani 1 1 d . . . . .
N5 N 0.50841(17) 0.4461(2) 0.38333(11) 0.0187(4) Uani 1 1 d . . . . .
N3 N 0.39846(17) 0.76249(19) 0.33935(11) 0.0174(4) Uani 1 1 d . . . . .
N8 N 0.27247(18) 0.5605(2) 0.45851(11) 0.0209(5) Uani 1 1 d . . . . .
N6 N 0.39344(19) 0.3820(2) 0.46383(11) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.21230(17) 0.69763(19) 0.29863(11) 0.0174(4) Uani 1 1 d . . . . .
H2 H 0.237954 0.627263 0.293854 0.021 Uiso 1 1 calc R U . . .
N1 N 0.09831(18) 0.7126(2) 0.28069(11) 0.0216(5) Uani 1 1 d . . . . .
N7 N 0.3219(2) 0.3740(2) 0.50607(11) 0.0261(5) Uani 1 1 d . . . . .
N9 N 0.21488(18) 0.6629(2) 0.45454(11) 0.0243(5) Uani 1 1 d . . . . .
C7 C 0.1310(2) 0.9164(2) 0.30651(12) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.2476(2) 0.8985(2) 0.32719(12) 0.0164(5) Uani 1 1 d . . . . .
C10 C 0.5587(2) 0.4975(2) 0.33909(13) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.5165(2) 0.6162(2) 0.32125(13) 0.0202(5) Uani 1 1 d . . . . .
C14 C 0.5357(2) 0.3405(2) 0.40946(13) 0.0213(5) Uani 1 1 d . . . . .
C16 C 0.2594(2) 0.4715(3) 0.50065(13) 0.0246(6) Uani 1 1 d . . . . .
C1 C 0.2901(2) 0.7810(2) 0.32318(12) 0.0159(5) Uani 1 1 d . . . . .
C4 C 0.2727(2) 1.1033(2) 0.34989(13) 0.0220(5) Uani 1 1 d . . . . .
H4 H 0.320679 1.167683 0.364485 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4698(2) 0.3054(2) 0.45874(13) 0.0233(6) Uani 1 1 d . . . . .
C6 C 0.0865(2) 1.0286(2) 0.30771(13) 0.0217(5) Uani 1 1 d . . . . .
H6 H 0.007806 1.040812 0.293812 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1570(2) 1.1209(2) 0.32902(14) 0.0238(6) Uani 1 1 d . . . . .
H5 H 0.126792 1.196987 0.329560 0.029 Uiso 1 1 calc R U . . .
C8 C 0.0613(2) 0.8168(2) 0.28402(14) 0.0219(5) Uani 1 1 d . . . . .
H8 H -0.017548 0.828815 0.270706 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3181(2) 0.9930(2) 0.34951(13) 0.0198(5) Uani 1 1 d . . . . .
H3 H 0.396770 0.981553 0.364347 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6431(2) 0.4388(3) 0.31634(14) 0.0268(6) Uani 1 1 d . . . . .
H11 H 0.679961 0.473608 0.284716 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1776(2) 0.4839(3) 0.54230(13) 0.0292(7) Uani 1 1 d . . . . .
C25 C 0.4926(3) 0.1952(3) 0.49810(15) 0.0318(7) Uani 1 1 d . . . . .
H25A H 0.568112 0.198200 0.527094 0.048 Uiso 1 1 calc R U . . .
H25B H 0.487581 0.129173 0.467098 0.048 Uiso 1 1 calc R U . . .
H25C H 0.436954 0.185758 0.525960 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6199(2) 0.2778(3) 0.38839(14) 0.0273(6) Uani 1 1 d . . . . .
H13 H 0.641069 0.202576 0.405998 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6718(2) 0.3278(3) 0.34126(14) 0.0293(6) Uani 1 1 d . . . . .
H12 H 0.728092 0.285509 0.325686 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1191(2) 0.5891(3) 0.53827(14) 0.0339(7) Uani 1 1 d . . . . .
C23 C 0.1420(2) 0.6756(3) 0.49269(14) 0.0302(7) Uani 1 1 d . . . . .
H23 H 0.101787 0.746895 0.489869 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1590(3) 0.3959(4) 0.58675(15) 0.0374(8) Uani 1 1 d . . . . .
H18 H 0.198804 0.324388 0.589364 0.045 Uiso 1 1 calc R U . . .
C20 C 0.0239(3) 0.5191(4) 0.62281(16) 0.0480(11) Uani 1 1 d . . . . .
H20 H -0.028315 0.530699 0.650701 0.058 Uiso 1 1 calc R U . . .
C21 C 0.0403(3) 0.6068(4) 0.57919(16) 0.0425(9) Uani 1 1 d . . . . .
H21 H -0.000604 0.677551 0.576757 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5722(3) 0.6934(3) 0.2794(2) 0.0433(9) Uani 1 1 d . . . . .
H24A H 0.547054 0.672247 0.231843 0.065 Uiso 1 1 calc R U . . .
H24B H 0.653911 0.683950 0.293109 0.065 Uiso 1 1 calc R U . . .
H24C H 0.552261 0.774543 0.285790 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0823(3) 0.4148(4) 0.62652(16) 0.0451(10) Uani 1 1 d . . . . .
H19 H 0.069336 0.355860 0.656679 0.054 Uiso 1 1 calc R U . . .
C1SB C 0.8508(5) 0.0401(7) 0.3972(3) 0.0373(17) Uani 0.475(5) 1 d D U P A -1
H1SB H 0.841787 0.043109 0.349718 0.045 Uiso 0.475(5) 1 calc R U P A -1
O1SB O 0.9338(4) 0.0850(6) 0.4310(3) 0.0578(19) Uani 0.475(5) 1 d D U P A -1
N1SB N 0.7699(11) -0.0142(12) 0.4217(7) 0.032(3) Uani 0.475(5) 1 d D U P A -1
C2SB C 0.6717(9) -0.0660(11) 0.3775(6) 0.040(3) Uani 0.475(5) 1 d D U P A -1
H2SA H 0.604563 -0.020835 0.380165 0.060 Uiso 0.475(5) 1 calc R U P A -1
H2SB H 0.662584 -0.146276 0.391641 0.060 Uiso 0.475(5) 1 calc R U P A -1
H2SC H 0.681815 -0.065603 0.331050 0.060 Uiso 0.475(5) 1 calc R U P A -1
C3SB C 0.785(3) -0.017(4) 0.4951(9) 0.060(7) Uani 0.49(10) 1 d D U P A -1
H3SA H 0.821582 -0.090435 0.512407 0.091 Uiso 0.49(10) 1 calc R U P A -1
H3SB H 0.711053 -0.012654 0.506892 0.091 Uiso 0.49(10) 1 calc R U P A -1
H3SC H 0.831241 0.048435 0.515019 0.091 Uiso 0.49(10) 1 calc R U P A -1
C2SA C 0.8908(5) -0.0705(9) 0.4048(4) 0.053(2) Uani 0.525(5) 1 d D . P A -2
H2SD H 0.878066 -0.072976 0.355582 0.079 Uiso 0.525(5) 1 calc R U P A -2
H2SE H 0.919232 -0.146048 0.423424 0.079 Uiso 0.525(5) 1 calc R U P A -2
H2SF H 0.946114 -0.009866 0.422187 0.079 Uiso 0.525(5) 1 calc R U P A -2
N1SA N 0.7869(10) -0.0449(11) 0.4242(6) 0.036(3) Uani 0.525(5) 1 d D . P A -2
C1SA C 0.6910(8) -0.0241(8) 0.3789(5) 0.0310(19) Uani 0.525(5) 1 d D . P A -2
H1SA H 0.693867 -0.028668 0.332656 0.037 Uiso 0.525(5) 1 calc R U P A -2
O1SA O 0.6007(4) -0.0001(4) 0.3917(3) 0.0394(12) Uani 0.525(5) 1 d D . P A -2
C3SA C 0.782(2) -0.046(4) 0.4947(8) 0.051(6) Uani 0.51(10) 1 d . . P A -2
H3SD H 0.769420 -0.126329 0.508349 0.077 Uiso 0.51(10) 1 calc R U P A -2
H3SE H 0.719425 0.002945 0.501442 0.077 Uiso 0.51(10) 1 calc R U P A -2
H3SF H 0.852459 -0.016893 0.522039 0.077 Uiso 0.51(10) 1 calc R U P A -2


_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
Br1 Cu1 2.6926(4) . ?
Cu1 N4 2.086(2) . ?
Cu1 N5 1.922(2) . ?
Cu1 N8 1.938(2) . ?
Cu1 N6 1.970(2) . ?
N4 N3 1.382(3) . ?
N4 C9 1.304(3) . ?
N5 C10 1.332(3) . ?
N5 C14 1.338(3) . ?
N3 C1 1.307(3) . ?
N8 N9 1.363(3) . ?
N8 C16 1.366(4) . ?
N6 N7 1.355(3) . ?
N6 C15 1.302(4) . ?
N2 H2 0.8800 . ?
N2 N1 1.368(3) . ?
N2 C1 1.364(3) . ?
N1 C8 1.287(4) . ?
N7 C16 1.346(4) . ?
N9 C23 1.309(4) . ?
C7 C2 1.406(3) . ?
C7 C6 1.401(4) . ?
C7 C8 1.440(4) . ?
C2 C1 1.456(3) . ?
C2 C3 1.398(4) . ?
C10 C9 1.475(4) . ?
C10 C11 1.391(4) . ?
C9 C24 1.492(4) . ?
C14 C15 1.471(4) . ?
C14 C13 1.396(4) . ?
C16 C17 1.450(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(4) . ?
C4 C3 1.384(4) . ?
C15 C25 1.492(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.374(4) . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C17 C22 1.396(5) . ?
C17 C18 1.408(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C22 C23 1.428(5) . ?
C22 C21 1.416(4) . ?
C23 H23 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C20 C19 1.388(6) . ?
C21 H21 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19 0.9500 . ?
C1SB H1SB 0.9500 . ?
C1SB O1SB 1.208(8) . ?
C1SB N1SB 1.350(13) . ?
N1SB C2SB 1.459(12) . ?
N1SB C3SB 1.465(13) . ?
C2SB H2SA 0.9800 . ?
C2SB H2SB 0.9800 . ?
C2SB H2SC 0.9800 . ?
C3SB H3SA 0.9800 . ?
C3SB H3SB 0.9800 . ?
C3SB H3SC 0.9800 . ?
C2SA H2SD 0.9800 . ?
C2SA H2SE 0.9800 . ?
C2SA H2SF 0.9800 . ?
C2SA N1SA 1.437(13) . ?
N1SA C1SA 1.343(13) . ?
N1SA C3SA 1.451(15) . ?
C1SA H1SA 0.9500 . ?
C1SA O1SA 1.217(10) . ?
C3SA H3SD 0.9800 . ?
C3SA H3SE 0.9800 . ?
C3SA H3SF 0.9800 . ?

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
N4 Cu1 Br1 93.29(6) . . ?
N5 Cu1 Br1 91.75(6) . . ?
N5 Cu1 N4 78.99(9) . . ?
N5 Cu1 N8 156.13(9) . . ?
N5 Cu1 N6 79.48(10) . . ?
N8 Cu1 Br1 103.01(6) . . ?
N8 Cu1 N4 118.10(10) . . ?
N8 Cu1 N6 80.11(10) . . ?
N6 Cu1 Br1 97.29(6) . . ?
N6 Cu1 N4 156.24(9) . . ?
N3 N4 Cu1 128.26(16) . . ?
C9 N4 Cu1 113.29(18) . . ?
C9 N4 N3 117.3(2) . . ?
C10 N5 Cu1 118.75(18) . . ?
C10 N5 C14 124.0(2) . . ?
C14 N5 Cu1 116.75(18) . . ?
C1 N3 N4 115.0(2) . . ?
N9 N8 Cu1 125.49(18) . . ?
N9 N8 C16 123.6(2) . . ?
C16 N8 Cu1 110.79(19) . . ?
N7 N6 Cu1 117.30(19) . . ?
C15 N6 Cu1 117.56(19) . . ?
C15 N6 N7 125.1(2) . . ?
N1 N2 H2 116.8 . . ?
C1 N2 H2 116.8 . . ?
C1 N2 N1 126.4(2) . . ?
C8 N1 N2 116.8(2) . . ?
C16 N7 N6 108.8(2) . . ?
C23 N9 N8 117.9(3) . . ?
C2 C7 C8 117.8(2) . . ?
C6 C7 C2 119.9(2) . . ?
C6 C7 C8 122.2(2) . . ?
C7 C2 C1 117.9(2) . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 122.6(2) . . ?
N5 C10 C9 112.9(2) . . ?
N5 C10 C11 119.5(3) . . ?
C11 C10 C9 127.6(3) . . ?
N4 C9 C10 115.1(2) . . ?
N4 C9 C24 124.0(3) . . ?
C10 C9 C24 120.8(2) . . ?
N5 C14 C15 113.2(2) . . ?
N5 C14 C13 118.8(3) . . ?
C13 C14 C15 128.0(3) . . ?
N8 C16 C17 118.9(3) . . ?
N7 C16 N8 122.2(2) . . ?
N7 C16 C17 118.9(3) . . ?
N3 C1 N2 124.2(2) . . ?
N3 C1 C2 119.3(2) . . ?
N2 C1 C2 116.4(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
N6 C15 C14 112.0(2) . . ?
N6 C15 C25 125.7(3) . . ?
C14 C15 C25 122.3(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.9(2) . . ?
C5 C6 H6 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
N1 C8 C7 124.6(2) . . ?
N1 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 H11 121.0 . . ?
C22 C17 C16 117.3(3) . . ?
C22 C17 C18 120.5(3) . . ?
C18 C17 C16 122.2(3) . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C13 H13 120.8 . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 H13 120.8 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C17 C22 C23 118.1(3) . . ?
C17 C22 C21 119.5(3) . . ?
C21 C22 C23 122.4(3) . . ?
N9 C23 C22 124.1(3) . . ?
N9 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C22 C21 H21 120.5 . . ?
C20 C21 C22 118.9(4) . . ?
C20 C21 H21 120.5 . . ?
C9 C24 H24A 109.5 . . ?
C9 C24 H24B 109.5 . . ?
C9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
O1SB C1SB H1SB 117.4 . . ?
O1SB C1SB N1SB 125.2(8) . . ?
N1SB C1SB H1SB 117.4 . . ?
C1SB N1SB C2SB 121.9(10) . . ?
C1SB N1SB C3SB 116.8(18) . . ?
C2SB N1SB C3SB 121.3(18) . . ?
N1SB C2SB H2SA 109.5 . . ?
N1SB C2SB H2SB 109.5 . . ?
N1SB C2SB H2SC 109.5 . . ?
H2SA C2SB H2SB 109.5 . . ?
H2SA C2SB H2SC 109.5 . . ?
H2SB C2SB H2SC 109.5 . . ?
N1SB C3SB H3SA 109.5 . . ?
N1SB C3SB H3SB 109.5 . . ?
N1SB C3SB H3SC 109.5 . . ?
H3SA C3SB H3SB 109.5 . . ?
H3SA C3SB H3SC 109.5 . . ?
H3SB C3SB H3SC 109.5 . . ?
H2SD C2SA H2SE 109.5 . . ?
H2SD C2SA H2SF 109.5 . . ?
H2SE C2SA H2SF 109.5 . . ?
N1SA C2SA H2SD 109.5 . . ?
N1SA C2SA H2SE 109.5 . . ?
N1SA C2SA H2SF 109.5 . . ?
C2SA N1SA C3SA 120.1(15) . . ?
C1SA N1SA C2SA 122.4(10) . . ?
C1SA N1SA C3SA 117.5(15) . . ?
N1SA C1SA H1SA 117.1 . . ?
O1SA C1SA N1SA 125.8(10) . . ?
O1SA C1SA H1SA 117.1 . . ?
N1SA C3SA H3SD 109.5 . . ?
N1SA C3SA H3SE 109.5 . . ?
N1SA C3SA H3SF 109.5 . . ?
H3SD C3SA H3SE 109.5 . . ?
H3SD C3SA H3SF 109.5 . . ?
H3SE C3SA H3SF 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
Cu1 N4 N3 C1 -53.5(3) . . . . ?
Cu1 N4 C9 C10 0.8(3) . . . . ?
Cu1 N4 C9 C24 -178.7(3) . . . . ?
Cu1 N5 C10 C9 11.2(3) . . . . ?
Cu1 N5 C10 C11 -170.2(2) . . . . ?
Cu1 N5 C14 C15 -9.8(3) . . . . ?
Cu1 N5 C14 C13 170.38(19) . . . . ?
Cu1 N8 N9 C23 175.7(2) . . . . ?
Cu1 N8 C16 N7 6.7(3) . . . . ?
Cu1 N8 C16 C17 -175.10(19) . . . . ?
Cu1 N6 N7 C16 -6.0(3) . . . . ?
Cu1 N6 C15 C14 3.7(3) . . . . ?
Cu1 N6 C15 C25 -177.5(2) . . . . ?
N4 N3 C1 N2 -14.4(3) . . . . ?
N4 N3 C1 C2 169.5(2) . . . . ?
N5 C10 C9 N4 -7.4(3) . . . . ?
N5 C10 C9 C24 172.1(3) . . . . ?
N5 C10 C11 C12 -0.2(4) . . . . ?
N5 C14 C15 N6 3.8(3) . . . . ?
N5 C14 C15 C25 -175.0(2) . . . . ?
N5 C14 C13 C12 0.0(4) . . . . ?
N3 N4 C9 C10 169.5(2) . . . . ?
N3 N4 C9 C24 -9.9(4) . . . . ?
N8 N9 C23 C22 0.1(4) . . . . ?
N8 C16 C17 C22 -2.1(4) . . . . ?
N8 C16 C17 C18 179.8(3) . . . . ?
N6 N7 C16 N8 -0.6(3) . . . . ?
N6 N7 C16 C17 -178.8(2) . . . . ?
N2 N1 C8 C7 -1.4(4) . . . . ?
N1 N2 C1 N3 -179.7(2) . . . . ?
N1 N2 C1 C2 -3.5(4) . . . . ?
N7 N6 C15 C14 -178.7(2) . . . . ?
N7 N6 C15 C25 0.1(4) . . . . ?
N7 C16 C17 C22 176.2(2) . . . . ?
N7 C16 C17 C18 -1.9(4) . . . . ?
N9 N8 C16 N7 -176.3(2) . . . . ?
N9 N8 C16 C17 1.9(4) . . . . ?
C7 C2 C1 N3 177.1(2) . . . . ?
C7 C2 C1 N2 0.8(3) . . . . ?
C7 C2 C3 C4 -1.1(4) . . . . ?
C7 C6 C5 C4 -0.4(4) . . . . ?
C2 C7 C6 C5 0.1(4) . . . . ?
C2 C7 C8 N1 -0.9(4) . . . . ?
C10 N5 C14 C15 178.2(2) . . . . ?
C10 N5 C14 C13 -1.6(4) . . . . ?
C10 C11 C12 C13 -1.4(4) . . . . ?
C9 N4 N3 C1 139.7(2) . . . . ?
C9 C10 C11 C12 178.2(3) . . . . ?
C14 N5 C10 C9 -176.9(2) . . . . ?
C14 N5 C10 C11 1.7(4) . . . . ?
C14 C13 C12 C11 1.4(4) . . . . ?
C16 N8 N9 C23 -0.9(4) . . . . ?
C16 C17 C22 C23 1.3(4) . . . . ?
C16 C17 C22 C21 -178.4(3) . . . . ?
C16 C17 C18 C19 178.0(3) . . . . ?
C1 N2 N1 C8 3.9(4) . . . . ?
C1 C2 C3 C4 177.7(2) . . . . ?
C15 N6 N7 C16 176.4(2) . . . . ?
C15 C14 C13 C12 -179.7(3) . . . . ?
C6 C7 C2 C1 -178.2(2) . . . . ?
C6 C7 C2 C3 0.7(4) . . . . ?
C6 C7 C8 N1 178.5(3) . . . . ?
C5 C4 C3 C2 0.8(4) . . . . ?
C8 C7 C2 C1 1.2(3) . . . . ?
C8 C7 C2 C3 -179.9(2) . . . . ?
C8 C7 C6 C5 -179.4(3) . . . . ?
C3 C2 C1 N3 -1.8(4) . . . . ?
C3 C2 C1 N2 -178.1(2) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C11 C10 C9 N4 174.1(3) . . . . ?
C11 C10 C9 C24 -6.4(4) . . . . ?
C17 C22 C23 N9 -0.3(4) . . . . ?
C17 C22 C21 C20 0.5(4) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C13 C14 C15 N6 -176.4(3) . . . . ?
C13 C14 C15 C25 4.8(4) . . . . ?
C22 C17 C18 C19 -0.1(4) . . . . ?
C23 C22 C21 C20 -179.2(3) . . . . ?
C18 C17 C22 C23 179.5(3) . . . . ?
C18 C17 C22 C21 -0.2(4) . . . . ?
C21 C22 C23 N9 179.4(3) . . . . ?
C21 C20 C19 C18 0.3(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
O1SB C1SB N1SB C2SB 179.6(11) . . . . ?
O1SB C1SB N1SB C3SB 0(2) . . . . ?
C2SA N1SA C1SA O1SA -178.7(9) . . . . ?
C3SA N1SA C1SA O1SA 4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.462
_oxdiff_exptl_absorpt_empirical_full_min 0.749
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

