# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_QCuBr_300K
_database_code_depnum_ccdc_archive 'CCDC 2417202'
loop_
_audit_author_name
_audit_author_address
'Dorota A. Kowalska'
;Institute of Low Temperature and Structure Research PAS
Poland
;
_audit_update_record             
;
2025-01-15 deposited with the CCDC.	2025-09-26 downloaded from the CCDC.
;
_audit_creation_date             2025-01-15
_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         'Br4 Cu, 2(C7 H14 N)'
_chemical_formula_sum            'C14 H28 Br4 Cu N2'
_chemical_formula_weight         607.56
_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 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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                   9.552(3)
_cell_length_b                   17.154(5)
_cell_length_c                   12.593(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.34(3)
_cell_angle_gamma                90
_cell_volume                     2059.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    300.01(10)
_cell_measurement_theta_max      25.8450
_cell_measurement_theta_min      3.4280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.815
_exptl_absorpt_correction_T_max  0.328
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0870
-1 5 5 0.1239
0 1 0 0.1000
-5 3 0 0.0740
3 -5 -1 0.1032
0 2 -5 0.1265
0 -5 -1 0.1037
0 -2 5 0.1265
0 5 -3 0.1164
1 5 -4 0.1243
2 5 0 0.1155
-5 2 -3 0.0976
5 5 4 0.1193
5 -4 1 0.0830
0 -5 1 0.1005
1 5 4 0.1303
-5 -2 -1 0.0824
-5 -2 0 0.0842

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.169
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_temperature      300.01(10)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  97.00   0.60   12.50    --   13.31  77.00 -30.00  200
  2  ω    -50.00  70.00   0.60   12.50    --  -14.40  77.00-180.00  200
  3  ω    -25.00  28.40   0.60   12.50    --   13.31 -99.00  30.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3118
_reflns_number_total             4829
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.018
_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)+(0.0293P)²+6.8273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1077
_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
2. Restrained distances
 N2-H2
 0.98 with sigma of 0.02
 C14-H14
 0.98 with sigma of 0.02
3. Others
 Fixed Sof: C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 C13(0.5) H13A(0.5) H13B(0.5) C15(0.5) H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5) C18(0.5) H18A(0.5) H18B(0.5) C19(0.5)
 H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5)
4.a Ternary CH refined with riding coordinates:
 N1(H1), C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C20(H20A,H20B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.73834(8) 0.53593(4) 0.34110(5) 0.0669(2) Uani 1 1 d . . . . .
Br2 Br 0.70390(7) 0.38892(5) 0.05638(5) 0.0702(2) Uani 1 1 d . . . . .
Br3 Br 0.51514(8) 0.36504(5) 0.29801(6) 0.0783(2) Uani 1 1 d . . . . .
Br4 Br 0.96323(8) 0.37334(5) 0.28308(7) 0.0870(3) Uani 1 1 d . . . . .
Cu1 Cu 0.73172(7) 0.41646(4) 0.24180(5) 0.0493(2) Uani 1 1 d . . . . .
N1 N 0.3588(5) 0.3376(3) 0.0309(4) 0.0597(13) Uani 1 1 d . . . . .
H1 H 0.451642 0.349832 0.063880 0.072 Uiso 1 1 calc R U . . .
C1 C 0.3683(8) 0.3312(6) -0.0866(6) 0.092(3) Uani 1 1 d . . . . .
H1A H 0.445679 0.297340 -0.102373 0.110 Uiso 1 1 calc R U . . .
H1B H 0.385581 0.382263 -0.116376 0.110 Uiso 1 1 calc R U . . .
C2 C 0.2336(7) 0.2987(4) -0.1353(5) 0.0719(18) Uani 1 1 d . . . . .
H2A H 0.205570 0.327190 -0.199576 0.086 Uiso 1 1 calc R U . . .
H2B H 0.245978 0.244353 -0.153785 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3105(9) 0.2633(5) 0.0727(7) 0.104(3) Uani 1 1 d . . . . .
H3A H 0.319915 0.263700 0.149767 0.124 Uiso 1 1 calc R U . . .
H3B H 0.366875 0.220974 0.047195 0.124 Uiso 1 1 calc R U . . .
C4 C 0.1572(8) 0.2518(5) 0.0352(6) 0.095(3) Uani 1 1 d . . . . .
H4A H 0.141544 0.198278 0.012645 0.114 Uiso 1 1 calc R U . . .
H4B H 0.097132 0.262768 0.092871 0.114 Uiso 1 1 calc R U . . .
C5 C 0.2618(8) 0.4009(4) 0.0528(7) 0.091(2) Uani 1 1 d . . . . .
H5A H 0.302984 0.450632 0.035386 0.109 Uiso 1 1 calc R U . . .
H5B H 0.243311 0.401204 0.127695 0.109 Uiso 1 1 calc R U . . .
C6 C 0.1245(8) 0.3888(5) -0.0144(7) 0.093(3) Uani 1 1 d . . . . .
H6A H 0.044970 0.397385 0.028627 0.112 Uiso 1 1 calc R U . . .
H6B H 0.118631 0.425421 -0.073230 0.112 Uiso 1 1 calc R U . . .
C7 C 0.1230(7) 0.3061(4) -0.0560(5) 0.0681(18) Uani 1 1 d . . . . .
H7 H 0.030646 0.293633 -0.089645 0.082 Uiso 1 1 calc R U . . .
N2 N 0.7477(6) 0.4186(3) 0.5554(4) 0.0671(14) Uani 1 1 d D . . . .
H2 H 0.735(7) 0.438(4) 0.481(2) 0.081 Uiso 1 1 d D U . . .
C8 C 0.8060(19) 0.3395(10) 0.5576(14) 0.097(5) Uiso 0.5 1 d . . P A 1
H8A H 0.889221 0.337624 0.517030 0.117 Uiso 0.5 1 calc R U P A 1
H8B H 0.737818 0.303079 0.526363 0.117 Uiso 0.5 1 calc R U P A 1
C9 C 0.843(2) 0.3181(13) 0.6717(16) 0.119(6) Uiso 0.5 1 d . . P A 1
H9A H 0.816568 0.264357 0.683951 0.143 Uiso 0.5 1 calc R U P A 1
H9B H 0.942980 0.323069 0.686710 0.143 Uiso 0.5 1 calc R U P A 1
C10 C 0.836(2) 0.4743(12) 0.6228(16) 0.114(6) Uiso 0.5 1 d . . P A 1
H10A H 0.929333 0.477516 0.596313 0.137 Uiso 0.5 1 calc R U P A 1
H10B H 0.794648 0.525905 0.619261 0.137 Uiso 0.5 1 calc R U P A 1
C11 C 0.846(2) 0.4465(13) 0.7347(18) 0.130(7) Uiso 0.5 1 d . . P A 1
H11A H 0.806095 0.485391 0.780170 0.156 Uiso 0.5 1 calc R U P A 1
H11B H 0.943130 0.438968 0.758123 0.156 Uiso 0.5 1 calc R U P A 1
C12 C 0.6096(15) 0.4201(9) 0.5955(11) 0.072(4) Uiso 0.5 1 d . . P A 1
H12A H 0.545849 0.388861 0.550298 0.086 Uiso 0.5 1 calc R U P A 1
H12B H 0.574438 0.473169 0.595641 0.086 Uiso 0.5 1 calc R U P A 1
C13 C 0.618(2) 0.3877(13) 0.7078(16) 0.113(6) Uiso 0.5 1 d . . P A 1
H13A H 0.578982 0.425176 0.755594 0.136 Uiso 0.5 1 calc R U P A 1
H13B H 0.562901 0.340265 0.709938 0.136 Uiso 0.5 1 calc R U P A 1
C14 C 0.7668(8) 0.3705(5) 0.7440(5) 0.074(2) Uani 1 1 d D . . . .
H14 H 0.775(7) 0.352(4) 0.818(2) 0.088 Uiso 1 1 d D U . . .
C15 C 0.658(2) 0.3497(14) 0.5690(18) 0.132(7) Uiso 0.5 1 d . . P A 2
H15A H 0.562663 0.362057 0.544063 0.158 Uiso 0.5 1 calc R U P A 2
H15B H 0.690608 0.307362 0.525744 0.158 Uiso 0.5 1 calc R U P A 2
C16 C 0.6593(19) 0.3245(11) 0.6797(14) 0.100(5) Uiso 0.5 1 d . . P A 2
H16A H 0.681495 0.269368 0.684600 0.120 Uiso 0.5 1 calc R U P A 2
H16B H 0.567539 0.332472 0.707010 0.120 Uiso 0.5 1 calc R U P A 2
C17 C 0.8960(16) 0.4082(10) 0.5862(12) 0.084(4) Uiso 0.5 1 d . . P A 2
H17A H 0.945016 0.457536 0.582776 0.101 Uiso 0.5 1 calc R U P A 2
H17B H 0.937945 0.371782 0.538311 0.101 Uiso 0.5 1 calc R U P A 2
C18 C 0.9071(19) 0.3763(12) 0.7003(15) 0.102(5) Uiso 0.5 1 d . . P A 2
H18A H 0.950545 0.325227 0.700736 0.122 Uiso 0.5 1 calc R U P A 2
H18B H 0.966067 0.410566 0.744887 0.122 Uiso 0.5 1 calc R U P A 2
C19 C 0.6932(19) 0.4819(10) 0.6246(14) 0.097(5) Uiso 0.5 1 d . . P A 2
H19A H 0.744264 0.529965 0.614440 0.117 Uiso 0.5 1 calc R U P A 2
H19B H 0.594669 0.491303 0.605909 0.117 Uiso 0.5 1 calc R U P A 2
C20 C 0.712(2) 0.4562(11) 0.7384(16) 0.112(6) Uiso 0.5 1 d . . P A 2
H20A H 0.623403 0.459670 0.771786 0.134 Uiso 0.5 1 calc R U P A 2
H20B H 0.778686 0.490245 0.776601 0.134 Uiso 0.5 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 2.3996(11) . ?
Br2 Cu1 2.3819(12) . ?
Br3 Cu1 2.3937(11) . ?
Br4 Cu1 2.3609(12) . ?
N1 H1 0.9800 . ?
N1 C1 1.492(8) . ?
N1 C3 1.463(8) . ?
N1 C5 1.463(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.501(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C7 1.500(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.526(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C7 1.500(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.532(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.512(10) . ?
C7 H7 0.9800 . ?
N2 H2 1.00(2) . ?
N2 C8 1.467(17) . ?
N2 C10 1.50(2) . ?
N2 C12 1.440(14) . ?
N2 C15 1.48(2) . ?
N2 C17 1.458(16) . ?
N2 C19 1.504(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.50(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C14 1.50(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.49(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C14 1.51(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.52(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.50(2) . ?
C14 H14 0.98(2) . ?
C14 C16 1.496(19) . ?
C14 C18 1.481(19) . ?
C14 C20 1.56(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.46(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.54(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.50(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

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
Br2 Cu1 Br1 132.71(4) . . ?
Br2 Cu1 Br3 99.66(4) . . ?
Br3 Cu1 Br1 99.07(4) . . ?
Br4 Cu1 Br1 99.03(4) . . ?
Br4 Cu1 Br2 101.73(5) . . ?
Br4 Cu1 Br3 129.34(5) . . ?
C1 N1 H1 109.3 . . ?
C3 N1 H1 109.3 . . ?
C3 N1 C1 109.3(6) . . ?
C3 N1 C5 111.2(6) . . ?
C5 N1 H1 109.3 . . ?
C5 N1 C1 108.5(6) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.4(5) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C7 C2 C1 108.5(5) . . ?
C7 C2 H2A 110.0 . . ?
C7 C2 H2B 110.0 . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
N1 C3 C4 108.6(6) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C7 C4 C3 108.6(6) . . ?
C7 C4 H4A 110.0 . . ?
C7 C4 H4B 110.0 . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
N1 C5 C6 109.1(6) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 C5 108.0(6) . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C2 C7 C6 108.5(6) . . ?
C2 C7 H7 110.2 . . ?
C4 C7 C2 109.1(6) . . ?
C4 C7 C6 108.7(7) . . ?
C4 C7 H7 110.2 . . ?
C6 C7 H7 110.2 . . ?
C8 N2 H2 111(4) . . ?
C8 N2 C10 112.1(11) . . ?
C10 N2 H2 110(4) . . ?
C12 N2 H2 105(4) . . ?
C12 N2 C8 111.4(10) . . ?
C12 N2 C10 106.7(11) . . ?
C15 N2 H2 110(4) . . ?
C15 N2 C19 106.8(12) . . ?
C17 N2 H2 111(4) . . ?
C17 N2 C15 115.6(12) . . ?
C17 N2 C19 107.4(10) . . ?
C19 N2 H2 106(4) . . ?
N2 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
N2 C8 C9 108.1(14) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C14 C9 C8 110.0(15) . . ?
C14 C9 H9A 109.7 . . ?
C14 C9 H9B 109.7 . . ?
N2 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 N2 109.4(16) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C14 110.4(17) . . ?
H11A C11 H11B 108.1 . . ?
C14 C11 H11A 109.6 . . ?
C14 C11 H11B 109.6 . . ?
N2 C12 H12A 110.0 . . ?
N2 C12 H12B 110.0 . . ?
N2 C12 C13 108.7(12) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.7(14) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C9 C14 C11 102.1(13) . . ?
C9 C14 C13 114.7(13) . . ?
C9 C14 H14 112(4) . . ?
C11 C14 H14 110(4) . . ?
C13 C14 C11 105.9(13) . . ?
C13 C14 H14 112(4) . . ?
C16 C14 H14 111(4) . . ?
C16 C14 C20 104.8(11) . . ?
C18 C14 H14 111(4) . . ?
C18 C14 C16 116.2(12) . . ?
C18 C14 C20 103.1(12) . . ?
C20 C14 H14 111(4) . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 N2 112.1(17) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C16 H16A 109.9 . . ?
C14 C16 H16B 109.9 . . ?
C15 C16 C14 109.1(15) . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 H17A 110.2 . . ?
N2 C17 H17B 110.2 . . ?
N2 C17 C18 107.8(12) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C14 C18 C17 111.0(13) . . ?
C14 C18 H18A 109.4 . . ?
C14 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N2 C19 H19A 110.0 . . ?
N2 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 N2 108.3(14) . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C14 C20 H20A 109.7 . . ?
C14 C20 H20B 109.7 . . ?
C19 C20 C14 110.0(14) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Br2 0.98 2.51 3.409(5) 152.8 . yes
N1 H1 Br3 0.98 2.99 3.631(5) 124.3 . yes
N2 H2 Br1 1.00(2) 2.43(3) 3.363(5) 155(5) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C7 16.6(9) . . . . ?
N1 C3 C4 C7 17.1(10) . . . . ?
N1 C5 C6 C7 15.0(9) . . . . ?
C1 N1 C3 C4 -69.8(9) . . . . ?
C1 N1 C5 C6 51.2(8) . . . . ?
C1 C2 C7 C4 -68.5(8) . . . . ?
C1 C2 C7 C6 49.7(8) . . . . ?
C3 N1 C1 C2 50.4(9) . . . . ?
C3 N1 C5 C6 -69.1(8) . . . . ?
C3 C4 C7 C2 49.0(9) . . . . ?
C3 C4 C7 C6 -69.1(9) . . . . ?
C5 N1 C1 C2 -71.1(8) . . . . ?
C5 N1 C3 C4 50.0(9) . . . . ?
C5 C6 C7 C2 -68.4(8) . . . . ?
C5 C6 C7 C4 50.1(8) . . . . ?
N2 C8 C9 C14 19(2) . . . . ?
N2 C10 C11 C14 2(2) . . . . ?
N2 C12 C13 C14 4(2) . . . . ?
N2 C15 C16 C14 -7(2) . . . . ?
N2 C17 C18 C14 -3.0(19) . . . . ?
N2 C19 C20 C14 -6(2) . . . . ?
C8 N2 C10 C11 -59.6(19) . . . . ?
C8 N2 C12 C13 57.6(16) . . . . ?
C8 C9 C14 C11 -73.1(18) . . . . ?
C8 C9 C14 C13 41(2) . . . . ?
C10 N2 C8 C9 47.7(18) . . . . ?
C10 N2 C12 C13 -65.0(16) . . . . ?
C10 C11 C14 C9 60(2) . . . . ?
C10 C11 C14 C13 -60(2) . . . . ?
C12 N2 C8 C9 -71.8(16) . . . . ?
C12 N2 C10 C11 62.6(18) . . . . ?
C12 C13 C14 C9 -54(2) . . . . ?
C12 C13 C14 C11 57.3(18) . . . . ?
C15 N2 C17 C18 -53.0(18) . . . . ?
C15 N2 C19 C20 64.0(17) . . . . ?
C16 C14 C18 C17 54.6(19) . . . . ?
C16 C14 C20 C19 -57.3(17) . . . . ?
C17 N2 C15 C16 61(2) . . . . ?
C17 N2 C19 C20 -60.5(16) . . . . ?
C18 C14 C16 C15 -48(2) . . . . ?
C18 C14 C20 C19 64.7(17) . . . . ?
C19 N2 C15 C16 -58(2) . . . . ?
C19 N2 C17 C18 66.0(15) . . . . ?
C20 C14 C16 C15 64.6(18) . . . . ?
C20 C14 C18 C17 -59.3(17) . . . . ?

_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
;
####################################################################### 
# 
# 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_QCuBr_100K
_database_code_depnum_ccdc_archive 'CCDC 2417203'
loop_
_audit_author_name
_audit_author_address
'Dorota A. Kowalska'
;Institute of Low Temperature and Structure Research PAS
Poland
;
_audit_update_record             
;
2025-01-15 deposited with the CCDC.	2025-09-26 downloaded from the CCDC.
;
_audit_creation_date             2025-01-15
_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         'Br4 Cu, 2(C7 H14 N)'
_chemical_formula_sum            'C14 H28 Br4 Cu N2'
_chemical_formula_weight         607.56
_chemical_absolute_configuration ?
_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 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   9.450(2)
_cell_length_b                   16.929(4)
_cell_length_c                   12.435(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.15(2)
_cell_angle_gamma                90
_cell_volume                     1984.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20609
_cell_measurement_temperature    99.8(6)
_cell_measurement_theta_max      29.2570
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.152
_exptl_absorpt_correction_T_max  0.328
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0870
-1 5 5 0.1239
0 1 0 0.1000
-5 3 0 0.0740
3 -5 -1 0.1032
0 2 -5 0.1265
0 -5 -1 0.1037
0 -2 5 0.1265
0 5 -3 0.1164
1 5 -4 0.1243
2 5 0 0.1155
-5 2 -3 0.0976
5 5 4 0.1193
5 -4 1 0.0830
0 -5 1 0.1005
1 5 4 0.1303
-5 -2 -1 0.0824
-5 -2 0 0.0842

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.169
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.473
_diffrn_ambient_temperature      99.8(6)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  97.00   0.60    7.50    --   13.31  77.00 150.00  200
  2  ω    -23.00  97.00   0.60    7.50    --   13.31  77.00 -30.00  200
  3  ω    -23.00  97.00   0.60    7.50    --   13.31  77.00  30.00  200
  4  ω    -50.00  70.00   0.60    7.50    --  -14.40  77.00  60.00  200
  5  ω     35.00 104.60   0.60    7.50    --   13.31 178.00  60.00  116
  6  ω   -105.00 -37.80   0.60    7.50    --  -14.40 178.00  60.00  112
  7  ω   -105.00 -33.00   0.60    7.50    --  -14.40 178.00 150.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                8872
_reflns_number_total             9302
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.476(8)
_refine_ls_extinction_coef       0.00046(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9302
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.050
_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)+(0.0173P)²+0.6854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0407
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.524(8)
 0.476(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 N1(H1), C7(H7), N2(H2), C14(H14), N3(H3), C21(H21), N4(H4), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
;
_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 0.72055(4) 0.78954(2) 0.33832(3) 0.01669(9) Uani 1 1 d . . . . .
Br2 Br 0.70486(4) 0.63366(3) 0.05393(3) 0.02080(10) Uani 1 1 d . . . . .
Br3 Br 0.52611(4) 0.60462(2) 0.29947(3) 0.01820(9) Uani 1 1 d . . . . .
Br4 Br 0.97867(4) 0.63883(2) 0.28037(4) 0.01954(10) Uani 1 1 d . . . . .
Cu1 Cu 0.73486(5) 0.66704(3) 0.24058(4) 0.01432(11) Uani 1 1 d . . . . .
Br5 Br 0.23943(4) 0.71136(2) 0.66048(3) 0.01591(9) Uani 1 1 d . . . . .
Br6 Br 0.30022(4) 0.85840(3) 0.95128(3) 0.01870(9) Uani 1 1 d . . . . .
Br7 Br 0.49901(4) 0.86968(2) 0.70825(3) 0.01787(9) Uani 1 1 d . . . . .
Br8 Br 0.04540(5) 0.88904(2) 0.72056(4) 0.02201(10) Uani 1 1 d . . . . .
Cu2 Cu 0.26965(5) 0.83085(3) 0.76340(4) 0.01380(11) Uani 1 1 d . . . . .
N1 N 0.3600(3) 0.5840(2) 0.0279(3) 0.0144(7) Uani 1 1 d . . . . .
H1 H 0.456701 0.596992 0.061099 0.017 Uiso 1 1 calc R U . . .
C1 C 0.3641(5) 0.5815(3) -0.0929(3) 0.0198(10) Uani 1 1 d . . . . .
H1A H 0.446102 0.549730 -0.112913 0.024 Uiso 1 1 calc R U . . .
H1B H 0.374196 0.635660 -0.121471 0.024 Uiso 1 1 calc R U . . .
C2 C 0.2260(5) 0.5446(3) -0.1403(4) 0.0201(9) Uani 1 1 d . . . . .
H2A H 0.241595 0.488284 -0.157634 0.024 Uiso 1 1 calc R U . . .
H2B H 0.192825 0.572254 -0.207614 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3160(5) 0.5053(3) 0.0678(4) 0.0227(10) Uani 1 1 d . . . . .
H3A H 0.333297 0.502550 0.147206 0.027 Uiso 1 1 calc R U . . .
H3B H 0.371562 0.462943 0.035577 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1569(5) 0.4944(3) 0.0353(4) 0.0229(10) Uani 1 1 d . . . . .
H4A H 0.138053 0.439347 0.011712 0.027 Uiso 1 1 calc R U . . .
H4B H 0.100630 0.505486 0.097720 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2566(5) 0.6467(3) 0.0588(4) 0.0200(9) Uani 1 1 d . . . . .
H5A H 0.296215 0.699883 0.047233 0.024 Uiso 1 1 calc R U . . .
H5B H 0.238326 0.641429 0.135887 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1188(5) 0.6353(3) -0.0120(4) 0.0229(10) Uani 1 1 d . . . . .
H6A H 0.036245 0.644243 0.031149 0.027 Uiso 1 1 calc R U . . .
H6B H 0.114146 0.673992 -0.071935 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1145(4) 0.5517(3) -0.0570(4) 0.0188(9) Uani 1 1 d . . . . .
H7 H 0.017773 0.538783 -0.090398 0.023 Uiso 1 1 calc R U . . .
N2 N 0.7426(4) 0.6710(2) 0.5522(3) 0.0176(8) Uani 1 1 d . . . . .
H2 H 0.732904 0.690487 0.476099 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8099(6) 0.5911(3) 0.5541(4) 0.0403(15) Uani 1 1 d . . . . .
H8A H 0.895989 0.591896 0.513287 0.048 Uiso 1 1 calc R U . . .
H8B H 0.742935 0.551776 0.520478 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8493(7) 0.5690(3) 0.6726(4) 0.0447(16) Uani 1 1 d . . . . .
H9A H 0.824554 0.513046 0.685218 0.054 Uiso 1 1 calc R U . . .
H9B H 0.952602 0.575511 0.689393 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8339(6) 0.7281(3) 0.6195(4) 0.0407(15) Uani 1 1 d . . . . .
H10A H 0.796925 0.782552 0.609145 0.049 Uiso 1 1 calc R U . . .
H10B H 0.932381 0.726794 0.597321 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8313(7) 0.7043(3) 0.7370(4) 0.0434(15) Uani 1 1 d . . . . .
H11A H 0.928930 0.704873 0.771767 0.052 Uiso 1 1 calc R U . . .
H11B H 0.773473 0.742382 0.775376 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5993(4) 0.6673(3) 0.5942(4) 0.0246(10) Uani 1 1 d . . . . .
H12A H 0.533517 0.637506 0.543689 0.029 Uiso 1 1 calc R U . . .
H12B H 0.561087 0.721259 0.602239 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6142(5) 0.6256(4) 0.7044(5) 0.0497(18) Uani 1 1 d . . . . .
H13A H 0.560011 0.654865 0.756779 0.060 Uiso 1 1 calc R U . . .
H13B H 0.575073 0.571457 0.697484 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7687(5) 0.6220(3) 0.7444(4) 0.0212(10) Uani 1 1 d . . . . .
H14 H 0.778696 0.602627 0.820568 0.025 Uiso 1 1 calc R U . . .
N3 N 0.2559(4) 0.8336(2) 0.4520(3) 0.0223(9) Uani 1 1 d . . . . .
H3 H 0.264998 0.816722 0.529223 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3203(9) 0.9138(4) 0.4433(4) 0.063(2) Uani 1 1 d . U . . .
H15A H 0.415786 0.914809 0.481590 0.076 Uiso 1 1 calc R U . . .
H15B H 0.260489 0.953684 0.476611 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3310(7) 0.9331(3) 0.3234(4) 0.0397(14) Uani 1 1 d . . . . .
H16A H 0.300388 0.988150 0.308486 0.048 Uiso 1 1 calc R U . . .
H16B H 0.430392 0.927425 0.304321 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1029(5) 0.8353(3) 0.4143(4) 0.0292(11) Uani 1 1 d . . . . .
H17A H 0.048834 0.866178 0.465106 0.035 Uiso 1 1 calc R U . . .
H17B H 0.064213 0.780929 0.410430 0.035 Uiso 1 1 calc R U . . .
C18 C 0.0898(5) 0.8737(3) 0.3022(4) 0.0323(12) Uani 1 1 d . . . . .
H18A H 0.023533 0.842772 0.253298 0.039 Uiso 1 1 calc R U . . .
H18B H 0.051609 0.927927 0.307362 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3310(6) 0.7752(3) 0.3869(5) 0.0468(16) Uani 1 1 d . . . . .
H19A H 0.298457 0.721025 0.402285 0.056 Uiso 1 1 calc R U . . .
H19B H 0.434556 0.777979 0.405542 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2988(6) 0.7944(3) 0.2676(4) 0.0326(12) Uani 1 1 d . . . . .
H20A H 0.387035 0.791570 0.229433 0.039 Uiso 1 1 calc R U . . .
H20B H 0.230748 0.755351 0.234528 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2364(5) 0.8764(3) 0.2571(4) 0.0181(9) Uani 1 1 d . . . . .
H21 H 0.227775 0.893147 0.179765 0.022 Uiso 1 1 calc R U . . .
N4 N 0.6407(4) 0.9126(2) 0.9727(3) 0.0161(8) Uani 1 1 d . . . . .
H4 H 0.544462 0.900382 0.937835 0.019 Uiso 1 1 calc R U . . .
C22 C 0.6307(5) 0.9220(3) 1.0925(4) 0.0235(10) Uani 1 1 d . . . . .
H22A H 0.612246 0.870113 1.125510 0.028 Uiso 1 1 calc R U . . .
H22B H 0.551639 0.958018 1.106650 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7712(4) 0.9559(3) 1.1412(4) 0.0170(9) Uani 1 1 d . . . . .
H23A H 0.760711 1.013119 1.155189 0.020 Uiso 1 1 calc R U . . .
H23B H 0.798929 0.929392 1.210512 0.020 Uiso 1 1 calc R U . . .
C24 C 0.6929(5) 0.9885(3) 0.9276(4) 0.0243(10) Uani 1 1 d . . . . .
H24A H 0.638128 1.033579 0.953653 0.029 Uiso 1 1 calc R U . . .
H24B H 0.680971 0.987536 0.847834 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8506(5) 0.9973(3) 0.9651(4) 0.0231(10) Uani 1 1 d . . . . .
H25A H 0.910056 0.983120 0.905720 0.028 Uiso 1 1 calc R U . . .
H25B H 0.871164 1.052837 0.985920 0.028 Uiso 1 1 calc R U . . .
C26 C 0.7396(5) 0.8469(3) 0.9510(4) 0.0242(10) Uani 1 1 d . . . . .
H26A H 0.760372 0.847360 0.874086 0.029 Uiso 1 1 calc R U . . .
H26B H 0.695363 0.795598 0.966737 0.029 Uiso 1 1 calc R U . . .
C27 C 0.8782(5) 0.8574(3) 1.0228(4) 0.0227(10) Uani 1 1 d . . . . .
H27A H 0.879614 0.820849 1.085070 0.027 Uiso 1 1 calc R U . . .
H27B H 0.961038 0.845506 0.981149 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8849(4) 0.9427(3) 1.0621(4) 0.0195(10) Uani 1 1 d . . . . .
H28 H 0.981099 0.954938 1.096966 0.023 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 2.4124(8) . ?
Br2 Cu1 2.3857(9) . ?
Br3 Cu1 2.3987(8) . ?
Br4 Cu1 2.3699(8) . ?
Br5 Cu2 2.3996(8) . ?
Br6 Cu2 2.3794(9) . ?
Br7 Cu2 2.4115(8) . ?
Br8 Cu2 2.3626(8) . ?
N1 H1 1.0000 . ?
N1 C1 1.507(5) . ?
N1 C3 1.491(5) . ?
N1 C5 1.511(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.527(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C7 1.535(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.540(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C7 1.533(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(6) . ?
C7 H7 1.0000 . ?
N2 H2 1.0000 . ?
N2 C8 1.495(6) . ?
N2 C10 1.508(6) . ?
N2 C12 1.487(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.540(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C14 1.510(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C14 1.518(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.538(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.509(7) . ?
C14 H14 1.0000 . ?
N3 H3 1.0000 . ?
N3 C15 1.496(6) . ?
N3 C17 1.488(6) . ?
N3 C19 1.490(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.536(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C21 1.514(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.536(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C21 1.532(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.527(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.511(6) . ?
C21 H21 1.0000 . ?
N4 H4 1.0000 . ?
N4 C22 1.508(6) . ?
N4 C24 1.499(6) . ?
N4 C26 1.490(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.532(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C28 1.525(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.536(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C28 1.535(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.541(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(7) . ?
C28 H28 1.0000 . ?

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
Br2 Cu1 Br1 133.37(3) . . ?
Br2 Cu1 Br3 98.64(3) . . ?
Br3 Cu1 Br1 98.49(3) . . ?
Br4 Cu1 Br1 99.04(2) . . ?
Br4 Cu1 Br2 101.58(3) . . ?
Br4 Cu1 Br3 131.00(3) . . ?
Br5 Cu2 Br7 98.79(3) . . ?
Br6 Cu2 Br5 133.65(3) . . ?
Br6 Cu2 Br7 100.26(3) . . ?
Br8 Cu2 Br5 99.27(3) . . ?
Br8 Cu2 Br6 100.53(3) . . ?
Br8 Cu2 Br7 129.21(3) . . ?
C1 N1 H1 109.2 . . ?
C1 N1 C5 109.7(3) . . ?
C3 N1 H1 109.2 . . ?
C3 N1 C1 109.6(3) . . ?
C3 N1 C5 110.0(3) . . ?
C5 N1 H1 109.2 . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C2 108.3(3) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C1 C2 C7 108.5(4) . . ?
H2A C2 H2B 108.4 . . ?
C7 C2 H2A 110.0 . . ?
C7 C2 H2B 110.0 . . ?
N1 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
N1 C3 C4 108.0(4) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C7 C4 C3 108.6(4) . . ?
C7 C4 H4A 110.0 . . ?
C7 C4 H4B 110.0 . . ?
N1 C5 H5A 110.2 . . ?
N1 C5 H5B 110.2 . . ?
N1 C5 C6 107.7(3) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 C5 109.1(3) . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
C2 C7 H7 110.8 . . ?
C4 C7 C2 107.5(4) . . ?
C4 C7 H7 110.8 . . ?
C6 C7 C2 108.6(4) . . ?
C6 C7 C4 108.3(4) . . ?
C6 C7 H7 110.8 . . ?
C8 N2 H2 108.9 . . ?
C8 N2 C10 110.2(4) . . ?
C10 N2 H2 108.9 . . ?
C12 N2 H2 108.9 . . ?
C12 N2 C8 110.7(4) . . ?
C12 N2 C10 109.3(4) . . ?
N2 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
N2 C8 C9 108.0(4) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C14 C9 C8 108.9(4) . . ?
C14 C9 H9A 109.9 . . ?
C14 C9 H9B 109.9 . . ?
N2 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
N2 C10 C11 108.4(4) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C14 C11 C10 109.6(4) . . ?
C14 C11 H11A 109.7 . . ?
C14 C11 H11B 109.7 . . ?
N2 C12 H12A 110.1 . . ?
N2 C12 H12B 110.1 . . ?
N2 C12 C13 107.8(3) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 109.6(4) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C9 C14 C11 107.1(5) . . ?
C9 C14 H14 110.4 . . ?
C11 C14 H14 110.4 . . ?
C13 C14 C9 110.2(5) . . ?
C13 C14 C11 108.3(4) . . ?
C13 C14 H14 110.4 . . ?
C15 N3 H3 108.8 . . ?
C17 N3 H3 108.8 . . ?
C17 N3 C15 110.5(5) . . ?
C17 N3 C19 109.4(4) . . ?
C19 N3 H3 108.8 . . ?
C19 N3 C15 110.6(5) . . ?
N3 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
N3 C15 C16 108.6(4) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C21 C16 C15 108.4(4) . . ?
C21 C16 H16A 110.0 . . ?
C21 C16 H16B 110.0 . . ?
N3 C17 H17A 110.1 . . ?
N3 C17 H17B 110.1 . . ?
N3 C17 C18 107.9(4) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C21 C18 C17 109.2(4) . . ?
C21 C18 H18A 109.8 . . ?
C21 C18 H18B 109.8 . . ?
N3 C19 H19A 110.0 . . ?
N3 C19 H19B 110.0 . . ?
N3 C19 C20 108.5(4) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 C19 109.2(4) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C16 C21 C18 109.5(4) . . ?
C16 C21 H21 110.3 . . ?
C18 C21 H21 110.3 . . ?
C20 C21 C16 108.9(4) . . ?
C20 C21 C18 107.4(4) . . ?
C20 C21 H21 110.3 . . ?
C22 N4 H4 109.2 . . ?
C24 N4 H4 109.2 . . ?
C24 N4 C22 109.0(3) . . ?
C26 N4 H4 109.2 . . ?
C26 N4 C22 110.0(3) . . ?
C26 N4 C24 110.1(4) . . ?
N4 C22 H22A 110.0 . . ?
N4 C22 H22B 110.0 . . ?
N4 C22 C23 108.4(3) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C28 C23 C22 108.7(4) . . ?
C28 C23 H23A 109.9 . . ?
C28 C23 H23B 109.9 . . ?
N4 C24 H24A 110.1 . . ?
N4 C24 H24B 110.1 . . ?
N4 C24 C25 108.0(4) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C28 C25 C24 109.0(4) . . ?
C28 C25 H25A 109.9 . . ?
C28 C25 H25B 109.9 . . ?
N4 C26 H26A 109.9 . . ?
N4 C26 H26B 109.9 . . ?
N4 C26 C27 109.1(4) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C26 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 C26 107.9(4) . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
C23 C28 C25 107.4(4) . . ?
C23 C28 H28 110.5 . . ?
C25 C28 H28 110.5 . . ?
C27 C28 C23 109.3(4) . . ?
C27 C28 C25 108.5(4) . . ?
C27 C28 H28 110.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Br2 1.00 2.43 3.359(3) 153.6 . yes
N1 H1 Br3 1.00 2.99 3.636(4) 123.1 . yes
N2 H2 Br1 1.00 2.39 3.326(4) 154.7 . yes
N3 H3 Br5 1.00 2.44 3.330(4) 147.7 . yes
N4 H4 Br6 1.00 2.43 3.338(4) 150.3 . yes
N4 H4 Br7 1.00 2.90 3.535(4) 121.9 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C7 20.6(5) . . . . ?
N1 C3 C4 C7 19.8(5) . . . . ?
N1 C5 C6 C7 19.9(5) . . . . ?
C1 N1 C3 C4 -72.2(4) . . . . ?
C1 N1 C5 C6 48.2(5) . . . . ?
C1 C2 C7 C4 -70.9(4) . . . . ?
C1 C2 C7 C6 46.0(5) . . . . ?
C3 N1 C1 C2 48.4(4) . . . . ?
C3 N1 C5 C6 -72.4(5) . . . . ?
C3 C4 C7 C2 47.2(5) . . . . ?
C3 C4 C7 C6 -70.0(5) . . . . ?
C5 N1 C1 C2 -72.5(4) . . . . ?
C5 N1 C3 C4 48.5(5) . . . . ?
C5 C6 C7 C2 -70.2(5) . . . . ?
C5 C6 C7 C4 46.3(5) . . . . ?
N2 C8 C9 C14 16.9(7) . . . . ?
N2 C10 C11 C14 13.3(6) . . . . ?
N2 C12 C13 C14 14.4(7) . . . . ?
C8 N2 C10 C11 -68.3(6) . . . . ?
C8 N2 C12 C13 52.0(5) . . . . ?
C8 C9 C14 C11 -70.1(6) . . . . ?
C8 C9 C14 C13 47.6(6) . . . . ?
C10 N2 C8 C9 50.3(6) . . . . ?
C10 N2 C12 C13 -69.6(5) . . . . ?
C10 C11 C14 C9 52.1(6) . . . . ?
C10 C11 C14 C13 -66.9(6) . . . . ?
C12 N2 C8 C9 -70.8(6) . . . . ?
C12 N2 C10 C11 53.6(5) . . . . ?
C12 C13 C14 C9 -66.5(6) . . . . ?
C12 C13 C14 C11 50.4(6) . . . . ?
N3 C15 C16 C21 16.1(8) . . . . ?
N3 C17 C18 C21 14.7(6) . . . . ?
N3 C19 C20 C21 14.9(6) . . . . ?
C15 N3 C17 C18 51.8(5) . . . . ?
C15 N3 C19 C20 -68.8(6) . . . . ?
C15 C16 C21 C18 48.6(6) . . . . ?
C15 C16 C21 C20 -68.5(6) . . . . ?
C17 N3 C15 C16 -70.9(7) . . . . ?
C17 N3 C19 C20 53.2(5) . . . . ?
C17 C18 C21 C16 -67.4(5) . . . . ?
C17 C18 C21 C20 50.6(5) . . . . ?
C19 N3 C15 C16 50.4(7) . . . . ?
C19 N3 C17 C18 -70.2(5) . . . . ?
C19 C20 C21 C16 50.5(5) . . . . ?
C19 C20 C21 C18 -68.0(5) . . . . ?
N4 C22 C23 C28 -18.6(5) . . . . ?
N4 C24 C25 C28 -18.5(5) . . . . ?
N4 C26 C27 C28 -18.2(5) . . . . ?
C22 N4 C24 C25 71.7(4) . . . . ?
C22 N4 C26 C27 -48.8(5) . . . . ?
C22 C23 C28 C25 70.0(5) . . . . ?
C22 C23 C28 C27 -47.6(5) . . . . ?
C24 N4 C22 C23 -50.1(5) . . . . ?
C24 N4 C26 C27 71.4(5) . . . . ?
C24 C25 C28 C23 -48.3(5) . . . . ?
C24 C25 C28 C27 69.8(5) . . . . ?
C26 N4 C22 C23 70.8(5) . . . . ?
C26 N4 C24 C25 -49.0(5) . . . . ?
C26 C27 C28 C23 69.1(5) . . . . ?
C26 C27 C28 C25 -47.7(5) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.524(8)
2 0.476(8)

