# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_XZH2-142a_a
_database_code_depnum_ccdc_archive 'CCDC 2032011'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Advanced Light Source, Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H17 Br3 Cu2 N4'
_chemical_formula_weight         572.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Cu Cu 0.3203 1.3289
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Br Br -0.4677 2.5495
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.5784(6)
_cell_length_b                   12.8909(4)
_cell_length_c                   17.2528(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.8120(10)
_cell_angle_gamma                90
_cell_volume                     3290.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9012
_cell_measurement_theta_min      2.8611
_cell_measurement_theta_max      31.3916

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    10.496
_shelx_estimated_absorpt_T_min   0.420
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            122273
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_max         31.408
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10082
_reflns_number_gt                8978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen
 atoms were found in the rotational fourier map for the
 methyl groups, the rest were placed geometrically
 constrained and refined using a riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+1.7437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10082
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0395
_refine_ls_wR_factor_gt          0.0378
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.76477(2) 0.45462(2) 0.73512(2) 0.01517(4) Uani 1 1 d . . . . .
Cu2 Cu 0.71491(2) 0.72314(2) 0.74819(2) 0.01533(4) Uani 1 1 d . . . . .
Br1 Br 0.78895(2) 0.33239(2) 0.63592(2) 0.01487(3) Uani 1 1 d . . . . .
Br2 Br 0.81055(2) 0.34791(2) 0.87038(2) 0.01270(3) Uani 1 1 d . . . . .
Br3 Br 0.85144(2) 0.61943(2) 0.77812(2) 0.01312(3) Uani 1 1 d . . . . .
N1 N 0.63777(8) 0.51363(10) 0.68264(8) 0.0119(2) Uani 1 1 d . . . . .
N2 N 0.61849(9) 0.60753(10) 0.69833(9) 0.0125(2) Uani 1 1 d . . . . .
N3 N 0.52748(9) 0.61691(10) 0.66346(9) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.55832(10) 0.46140(12) 0.63537(10) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.54341(11) 0.35957(12) 0.60327(11) 0.0163(3) Uani 1 1 d . . . . .
H2A H 0.591906 0.313713 0.612971 0.020 Uiso 1 1 calc R U . . .
C3 C 0.45483(12) 0.32997(14) 0.55708(12) 0.0237(4) Uani 1 1 d . . . . .
H3A H 0.441469 0.261606 0.534213 0.028 Uiso 1 1 calc R U . . .
C4 C 0.38295(13) 0.39859(16) 0.54265(14) 0.0301(4) Uani 1 1 d . . . . .
H4A H 0.322755 0.375210 0.508705 0.036 Uiso 1 1 calc R U . . .
C5 C 0.39629(11) 0.49769(15) 0.57557(13) 0.0260(4) Uani 1 1 d . . . . .
H5A H 0.347581 0.542610 0.567116 0.031 Uiso 1 1 calc R U . . .
C6 C 0.48676(10) 0.52764(12) 0.62242(11) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.48498(11) 0.71343(12) 0.67029(10) 0.0156(3) Uani 1 1 d . . . . .
H7A H 0.529063 0.756998 0.717743 0.019 Uiso 1 1 calc R U . . .
H7B H 0.433433 0.698474 0.682788 0.019 Uiso 1 1 calc R U . . .
C8 C 0.45235(11) 0.76925(12) 0.58361(10) 0.0146(3) Uani 1 1 d . . . . .
H8A H 0.505155 0.784111 0.573057 0.018 Uiso 1 1 calc R U . . .
H8B H 0.411691 0.722290 0.536908 0.018 Uiso 1 1 calc R U . . .
N4 N 0.40321(9) 0.86908(10) 0.57786(9) 0.0129(2) Uani 1 1 d . . . . .
C9 C 0.31427(10) 0.84876(12) 0.57837(11) 0.0144(3) Uani 1 1 d . . . . .
H9A H 0.281427 0.914247 0.570340 0.022 Uiso 1 1 calc R U . . .
H9B H 0.324938 0.817720 0.634031 0.022 Uiso 1 1 calc R U . . .
H9C H 0.278398 0.801032 0.531061 0.022 Uiso 1 1 calc R U . . .
C10 C 0.46017(11) 0.94073(13) 0.65006(12) 0.0201(3) Uani 1 1 d . . . . .
H10A H 0.431264 1.009048 0.640025 0.030 Uiso 1 1 calc R U . . .
H10B H 0.519991 0.947431 0.652131 0.030 Uiso 1 1 calc R U . . .
H10C H 0.466576 0.912666 0.705339 0.030 Uiso 1 1 calc R U . . .
C11 C 0.38474(13) 0.91842(16) 0.49281(12) 0.0269(4) Uani 1 1 d . . . . .
H11A H 0.351765 0.983532 0.486268 0.040 Uiso 1 1 calc R U . . .
H11B H 0.348297 0.871289 0.445245 0.040 Uiso 1 1 calc R U . . .
H11C H 0.442080 0.932707 0.491314 0.040 Uiso 1 1 calc R U . . .
Cu1' Cu 0.23747(2) 0.51760(2) 0.76231(2) 0.01608(4) Uani 1 1 d . . . . .
Cu2' Cu 0.26677(2) 0.24993(2) 0.73781(2) 0.01542(4) Uani 1 1 d . . . . .
Br1' Br 0.23031(2) 0.63113(2) 0.87383(2) 0.01400(3) Uani 1 1 d . . . . .
Br2' Br 0.22243(2) 0.63641(2) 0.64102(2) 0.01626(3) Uani 1 1 d . . . . .
Br3' Br 0.13521(2) 0.36957(2) 0.69354(2) 0.01271(3) Uani 1 1 d . . . . .
N1' N 0.36064(9) 0.44970(10) 0.80253(9) 0.0139(3) Uani 1 1 d . . . . .
N2' N 0.37190(9) 0.35606(10) 0.77934(9) 0.0132(2) Uani 1 1 d . . . . .
N3' N 0.45864(9) 0.34571(10) 0.79322(8) 0.0123(2) Uani 1 1 d . . . . .
C1' C 0.44148(10) 0.50194(12) 0.83243(10) 0.0133(3) Uani 1 1 d . . . . .
C2' C 0.46345(11) 0.60410(12) 0.86305(11) 0.0170(3) Uani 1 1 d . . . . .
H2'A H 0.420434 0.649135 0.867619 0.020 Uiso 1 1 calc R U . . .
C3' C 0.55059(12) 0.63538(13) 0.88604(11) 0.0193(3) Uani 1 1 d . . . . .
H3'A H 0.568462 0.703876 0.907131 0.023 Uiso 1 1 calc R U . . .
C4' C 0.61407(11) 0.56809(13) 0.87903(11) 0.0185(3) Uani 1 1 d . . . . .
H4'A H 0.673533 0.593065 0.895676 0.022 Uiso 1 1 calc R U . . .
C5' C 0.59361(11) 0.46785(13) 0.84913(11) 0.0159(3) Uani 1 1 d . . . . .
H5'A H 0.636781 0.423120 0.844519 0.019 Uiso 1 1 calc R U . . .
C6' C 0.50479(10) 0.43619(12) 0.82596(10) 0.0129(3) Uani 1 1 d . . . . .
C7' C 0.49081(11) 0.25181(12) 0.76886(10) 0.0137(3) Uani 1 1 d . . . . .
H7'A H 0.552121 0.265549 0.774865 0.016 Uiso 1 1 calc R U . . .
H7'B H 0.450963 0.237635 0.706724 0.016 Uiso 1 1 calc R U . . .
C8' C 0.49493(10) 0.15485(12) 0.82023(10) 0.0131(3) Uani 1 1 d . . . . .
H8'A H 0.433326 0.140851 0.813329 0.016 Uiso 1 1 calc R U . . .
H8'B H 0.511758 0.096011 0.793587 0.016 Uiso 1 1 calc R U . . .
N4' N 0.55890(9) 0.15549(11) 0.91632(9) 0.0150(3) Uani 1 1 d . . . . .
C9' C 0.52221(12) 0.21857(15) 0.96598(11) 0.0227(4) Uani 1 1 d . . . . .
H9'A H 0.561130 0.210204 1.028388 0.034 Uiso 1 1 calc R U . . .
H9'B H 0.460946 0.194993 0.951905 0.034 Uiso 1 1 calc R U . . .
H9'C H 0.520512 0.291851 0.950211 0.034 Uiso 1 1 calc R U . . .
C10' C 0.65006(12) 0.19667(17) 0.93478(12) 0.0278(4) Uani 1 1 d . . . . .
H10D H 0.691651 0.186638 0.996372 0.042 Uiso 1 1 calc R U . . .
H10E H 0.645376 0.270816 0.920879 0.042 Uiso 1 1 calc R U . . .
H10F H 0.672951 0.159545 0.899176 0.042 Uiso 1 1 calc R U . . .
C11' C 0.56904(15) 0.04517(14) 0.94650(13) 0.0319(5) Uani 1 1 d . . . . .
H11D H 0.605194 0.042772 1.009728 0.048 Uiso 1 1 calc R U . . .
H11E H 0.599359 0.005132 0.918949 0.048 Uiso 1 1 calc R U . . .
H11F H 0.509217 0.015419 0.930561 0.048 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
Cu1 N1 2.0277(13) . ?
Cu1 Br3 2.4834(3) . ?
Cu1 Br1 2.4883(3) . ?
Cu1 Br2 2.5132(3) . ?
Cu1 Cu2 3.0022(3) 2_646 ?
Cu2 N2 2.0677(13) . ?
Cu2 Br1 2.4699(3) 2_656 ?
Cu2 Br3 2.4745(3) . ?
Cu2 Br2 2.4841(3) 2_656 ?
N1 N2 1.3110(17) . ?
N1 C1 1.3727(19) . ?
N2 N3 1.3543(18) . ?
N3 C6 1.360(2) . ?
N3 C7 1.4606(19) . ?
C1 C6 1.395(2) . ?
C1 C2 1.403(2) . ?
C2 C3 1.372(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.413(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(2) . ?
C5 H5A 0.9500 . ?
C7 C8 1.522(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.502(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4 C10 1.495(2) . ?
N4 C11 1.499(2) . ?
N4 C9 1.5015(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Cu1' N1' 2.0344(13) . ?
Cu1' Br1' 2.4626(3) . ?
Cu1' Br3' 2.4716(3) . ?
Cu1' Br2' 2.5131(3) . ?
Cu1' Cu2' 2.9958(3) 2_556 ?
Cu2' N2' 2.0727(13) . ?
Cu2' Br1' 2.4783(3) 2_546 ?
Cu2' Br2' 2.4912(3) 2_546 ?
Cu2' Br3' 2.4932(3) . ?
N1' N2' 1.3112(18) . ?
N1' C1' 1.3755(19) . ?
N2' N3' 1.3537(18) . ?
N3' C6' 1.369(2) . ?
N3' C7' 1.4590(19) . ?
C1' C6' 1.392(2) . ?
C1' C2' 1.404(2) . ?
C2' C3' 1.375(2) . ?
C2' H2'A 0.9500 . ?
C3' C4' 1.410(2) . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.376(2) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.401(2) . ?
C5' H5'A 0.9500 . ?
C7' C8' 1.516(2) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C8' N4' 1.512(2) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
N4' C10' 1.494(2) . ?
N4' C9' 1.495(2) . ?
N4' C11' 1.498(2) . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 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
N1 Cu1 Br3 99.02(4) . . ?
N1 Cu1 Br1 112.79(4) . . ?
Br3 Cu1 Br1 119.746(10) . . ?
N1 Cu1 Br2 115.97(4) . . ?
Br3 Cu1 Br2 107.412(9) . . ?
Br1 Cu1 Br2 102.544(9) . . ?
N1 Cu1 Cu2 117.69(4) . 2_646 ?
Br3 Cu1 Cu2 142.838(9) . 2_646 ?
Br1 Cu1 Cu2 52.458(6) . 2_646 ?
Br2 Cu1 Cu2 52.633(6) . 2_646 ?
N2 Cu2 Br1 116.76(4) . 2_656 ?
N2 Cu2 Br3 99.22(4) . . ?
Br1 Cu2 Br3 119.631(10) 2_656 . ?
N2 Cu2 Br2 108.16(4) . 2_656 ?
Br1 Cu2 Br2 103.923(9) 2_656 2_656 ?
Br3 Cu2 Br2 108.741(9) . 2_656 ?
N2 Cu2 Cu1 142.04(4) . 2_656 ?
Br1 Cu2 Cu1 53.016(6) 2_656 2_656 ?
Br3 Cu2 Cu1 117.675(9) . 2_656 ?
Br2 Cu2 Cu1 53.519(7) 2_656 2_656 ?
Cu2 Br1 Cu1 74.527(8) 2_646 . ?
Cu2 Br2 Cu1 73.847(8) 2_646 . ?
Cu2 Br3 Cu1 92.769(9) . . ?
N2 N1 C1 108.51(12) . . ?
N2 N1 Cu1 123.71(10) . . ?
C1 N1 Cu1 127.31(10) . . ?
N1 N2 N3 108.50(12) . . ?
N1 N2 Cu2 122.45(10) . . ?
N3 N2 Cu2 128.15(10) . . ?
N2 N3 C6 110.34(12) . . ?
N2 N3 C7 121.44(13) . . ?
C6 N3 C7 128.21(13) . . ?
N1 C1 C6 108.28(13) . . ?
N1 C1 C2 130.13(14) . . ?
C6 C1 C2 121.58(15) . . ?
C3 C2 C1 116.20(16) . . ?
C3 C2 H2A 121.9 . . ?
C1 C2 H2A 121.9 . . ?
C2 C3 C4 121.66(16) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 122.90(17) . . ?
C5 C4 H4A 118.6 . . ?
C3 C4 H4A 118.6 . . ?
C4 C5 C6 115.20(16) . . ?
C4 C5 H5A 122.4 . . ?
C6 C5 H5A 122.4 . . ?
N3 C6 C1 104.36(13) . . ?
N3 C6 C5 133.24(15) . . ?
C1 C6 C5 122.41(15) . . ?
N3 C7 C8 107.10(13) . . ?
N3 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N3 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
N4 C8 C7 114.31(12) . . ?
N4 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
N4 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 N4 C11 109.08(13) . . ?
C10 N4 C9 110.84(13) . . ?
C11 N4 C9 108.19(13) . . ?
C10 N4 C8 110.75(12) . . ?
C11 N4 C8 107.07(13) . . ?
C9 N4 C8 110.78(12) . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1' Cu1' Br1' 112.58(4) . . ?
N1' Cu1' Br3' 101.38(4) . . ?
Br1' Cu1' Br3' 124.716(10) . . ?
N1' Cu1' Br2' 104.69(4) . . ?
Br1' Cu1' Br2' 105.469(9) . . ?
Br3' Cu1' Br2' 106.371(9) . . ?
N1' Cu1' Cu2' 116.74(4) . 2_556 ?
Br1' Cu1' Cu2' 52.914(7) . 2_556 ?
Br3' Cu1' Cu2' 139.528(9) . 2_556 ?
Br2' Cu1' Cu2' 52.892(7) . 2_556 ?
N2' Cu2' Br1' 111.62(4) . 2_546 ?
N2' Cu2' Br2' 111.51(4) . 2_546 ?
Br1' Cu2' Br2' 105.662(9) 2_546 2_546 ?
N2' Cu2' Br3' 100.40(4) . . ?
Br1' Cu2' Br3' 117.725(10) 2_546 . ?
Br2' Cu2' Br3' 110.015(9) 2_546 . ?
N2' Cu2' Cu1' 132.53(4) . 2_546 ?
Br1' Cu2' Cu1' 52.435(7) 2_546 2_546 ?
Br2' Cu2' Cu1' 53.566(7) 2_546 2_546 ?
Br3' Cu2' Cu1' 126.954(9) . 2_546 ?
Cu1' Br1' Cu2' 74.649(8) . 2_556 ?
Cu2' Br2' Cu1' 73.544(8) 2_556 . ?
Cu1' Br3' Cu2' 90.839(8) . . ?
N2' N1' C1' 108.45(13) . . ?
N2' N1' Cu1' 123.44(10) . . ?
C1' N1' Cu1' 125.14(10) . . ?
N1' N2' N3' 108.83(12) . . ?
N1' N2' Cu2' 120.00(10) . . ?
N3' N2' Cu2' 131.04(10) . . ?
N2' N3' C6' 109.90(12) . . ?
N2' N3' C7' 121.88(13) . . ?
C6' N3' C7' 128.07(13) . . ?
N1' C1' C6' 108.31(13) . . ?
N1' C1' C2' 130.06(15) . . ?
C6' C1' C2' 121.61(14) . . ?
C3' C2' C1' 116.36(15) . . ?
C3' C2' H2'A 121.8 . . ?
C1' C2' H2'A 121.8 . . ?
C2' C3' C4' 121.50(15) . . ?
C2' C3' H3'A 119.3 . . ?
C4' C3' H3'A 119.3 . . ?
C5' C4' C3' 122.85(15) . . ?
C5' C4' H4'A 118.6 . . ?
C3' C4' H4'A 118.6 . . ?
C4' C5' C6' 115.48(15) . . ?
C4' C5' H5'A 122.3 . . ?
C6' C5' H5'A 122.3 . . ?
N3' C6' C1' 104.50(13) . . ?
N3' C6' C5' 133.28(15) . . ?
C1' C6' C5' 122.20(14) . . ?
N3' C7' C8' 116.20(13) . . ?
N3' C7' H7'A 108.2 . . ?
C8' C7' H7'A 108.2 . . ?
N3' C7' H7'B 108.2 . . ?
C8' C7' H7'B 108.2 . . ?
H7'A C7' H7'B 107.4 . . ?
N4' C8' C7' 117.44(13) . . ?
N4' C8' H8'A 107.9 . . ?
C7' C8' H8'A 107.9 . . ?
N4' C8' H8'B 107.9 . . ?
C7' C8' H8'B 107.9 . . ?
H8'A C8' H8'B 107.2 . . ?
C10' N4' C9' 108.57(14) . . ?
C10' N4' C11' 108.60(15) . . ?
C9' N4' C11' 109.16(14) . . ?
C10' N4' C8' 112.16(13) . . ?
C9' N4' C8' 111.46(12) . . ?
C11' N4' C8' 106.81(13) . . ?
N4' C9' H9'A 109.5 . . ?
N4' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
N4' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
N4' C10' H10D 109.5 . . ?
N4' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
N4' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
N4' C11' H11D 109.5 . . ?
N4' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
N4' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.098

