# Supplementary Information (SI) 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_cu_147DGA18_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2340947'
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero'
;UNAM
Mexico
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 B Br1.54 Cl0.46 Cu N4 O2, C H Cl3, Br'
_chemical_formula_sum            'C33 H27 B Br2.54 Cl3.46 Cu N4 O2'
_chemical_formula_weight         911.55

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'
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'
Cl Cl 0.3639 0.7018 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4148(2)
_cell_length_b                   13.5810(3)
_cell_length_c                   25.1875(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.6130(10)
_cell_angle_gamma                90
_cell_volume                     3512.58(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9817
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      71.67

_exptl_crystal_description       Prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             1803
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    6.987
_shelx_estimated_absorpt_T_min   0.390
_shelx_estimated_absorpt_T_max   0.471
_exptl_absorpt_correction_type   Multi_scan
_exptl_absorpt_correction_T_min  0.472400
_exptl_absorpt_correction_T_max  0.753521
_exptl_absorpt_process_details   ' SADABS-2012/1, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6649
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.559
_diffrn_reflns_theta_max         71.905
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6649
_reflns_number_gt                5876
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 3-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0984P)²+2.2170P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6649
_refine_ls_number_parameters     434
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.67628(4) 0.72412(3) 0.58102(2) 0.03829(14) Uani 1 1 d D . . . .
Br2 Br 0.09265(4) 0.36434(3) 0.16641(2) 0.04175(15) Uani 1 1 d D . . . .
Br4 Br 0.4053(5) 0.7653(4) 0.67399(11) 0.0387(5) Uani 0.541(4) 1 d D . P A 1
Cl4 Cl 0.4061(15) 0.7642(11) 0.6644(4) 0.0387(5) Uani 0.459(4) 1 d . . P A 2
Cu1 Cu 0.42892(6) 0.71781(4) 0.58537(2) 0.03487(17) Uani 1 1 d D . . . .
Cl1 Cl 0.06158(18) 0.81413(14) 0.56271(7) 0.0829(5) Uani 1 1 d . . . . .
Cl2 Cl -0.02143(15) 0.65287(11) 0.49051(6) 0.0675(3) Uani 1 1 d . . . . .
Cl3 Cl -0.06490(18) 0.85370(14) 0.45411(7) 0.0858(5) Uani 1 1 d . . . . .
O1 O 0.4144(3) 0.3209(2) 0.18483(12) 0.0423(6) Uani 1 1 d D . . . .
H1 H 0.3405(13) 0.349(3) 0.182(2) 0.063 Uiso 1 1 d D U . . .
O2 O 0.6373(3) 0.3518(2) 0.18971(13) 0.0452(7) Uani 1 1 d . . . . .
N1 N 0.3510(3) 0.6741(2) 0.51317(13) 0.0328(6) Uani 1 1 d . . . . .
N2 N 0.4210(3) 0.5684(2) 0.59623(13) 0.0339(6) Uani 1 1 d . . . . .
N3 N 0.3847(3) 0.8505(2) 0.54869(14) 0.0378(7) Uani 1 1 d . . . . .
N4 N 0.1756(3) 0.6225(2) 0.26242(13) 0.0334(7) Uani 1 1 d . . . . .
C1 C 0.3365(3) 0.5776(3) 0.50270(15) 0.0321(7) Uani 1 1 d . . . . .
C2 C 0.2827(4) 0.5450(3) 0.45140(15) 0.0327(7) Uani 1 1 d . . . . .
H2 H 0.274878 0.476560 0.443679 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2405(3) 0.6144(3) 0.41154(15) 0.0321(7) Uani 1 1 d . . . . .
C4 C 0.2545(4) 0.7150(3) 0.42402(16) 0.0338(8) Uani 1 1 d . . . . .
H4 H 0.224872 0.763512 0.397634 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3125(4) 0.7424(3) 0.47576(15) 0.0334(7) Uani 1 1 d . . . . .
C6 C 0.3794(3) 0.5158(3) 0.55094(15) 0.0327(7) Uani 1 1 d . . . . .
C7 C 0.3748(4) 0.4140(3) 0.55119(16) 0.0350(8) Uani 1 1 d . . . . .
H7 H 0.347636 0.378465 0.518752 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4104(4) 0.3647(3) 0.59953(17) 0.0392(9) Uani 1 1 d . . . . .
H8 H 0.407698 0.294833 0.600730 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4498(4) 0.4183(3) 0.64600(17) 0.0408(9) Uani 1 1 d . . . . .
H9 H 0.472251 0.386004 0.679729 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4562(4) 0.5202(3) 0.64261(16) 0.0387(8) Uani 1 1 d . . . . .
H10 H 0.486640 0.556818 0.674342 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3329(4) 0.8445(3) 0.49589(16) 0.0359(8) Uani 1 1 d . . . . .
C12 C 0.3004(4) 0.9272(3) 0.46448(18) 0.0403(8) Uani 1 1 d . . . . .
H12 H 0.264601 0.920882 0.427400 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3211(4) 1.0198(3) 0.48810(19) 0.0445(9) Uani 1 1 d . . . . .
H13 H 0.299527 1.077792 0.467457 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3738(4) 1.0256(3) 0.54232(19) 0.0468(10) Uani 1 1 d . . . . .
H14 H 0.388246 1.087990 0.559368 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4052(4) 0.9399(3) 0.57151(19) 0.0437(9) Uani 1 1 d . . . . .
H15 H 0.442204 0.944458 0.608553 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1810(4) 0.5886(3) 0.35580(15) 0.0323(7) Uani 1 1 d . . . . .
C17 C 0.0695(4) 0.5260(3) 0.34277(15) 0.0343(8) Uani 1 1 d . . . . .
C18 C 0.0054(4) 0.4805(3) 0.38083(17) 0.0383(8) Uani 1 1 d . . . . .
H18 H 0.039763 0.485738 0.418109 0.046 Uiso 1 1 calc R U . . .
C19 C -0.1075(4) 0.4280(3) 0.36429(18) 0.0421(9) Uani 1 1 d . . . . .
H19 H -0.151184 0.398722 0.390539 0.051 Uiso 1 1 calc R U . . .
C20 C -0.1593(4) 0.4171(3) 0.30964(18) 0.0417(9) Uani 1 1 d . . . . .
H20 H -0.237727 0.381175 0.299235 0.050 Uiso 1 1 calc R U . . .
C21 C -0.0976(4) 0.4577(3) 0.27132(17) 0.0388(8) Uani 1 1 d . . . . .
H21 H -0.130841 0.448195 0.234197 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0165(4) 0.5141(3) 0.28733(16) 0.0340(8) Uani 1 1 d . . . . .
C23 C 0.0746(4) 0.5635(3) 0.24835(15) 0.0346(8) Uani 1 1 d . . . . .
H23 H 0.040789 0.554280 0.211265 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2296(4) 0.6348(3) 0.31562(15) 0.0340(8) Uani 1 1 d . . . . .
H24 H 0.302988 0.676827 0.324553 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2327(4) 0.6790(3) 0.22144(16) 0.0386(8) Uani 1 1 d . . . . .
H25A H 0.242328 0.748848 0.232583 0.046 Uiso 1 1 calc R U . . .
H25B H 0.172839 0.676109 0.186526 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3629(4) 0.6388(3) 0.21457(16) 0.0366(8) Uani 1 1 d . . . . .
C27 C 0.3806(4) 0.5386(3) 0.20799(15) 0.0367(8) Uani 1 1 d . . . . .
H27 H 0.309741 0.495275 0.209644 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4985(4) 0.4995(3) 0.19904(16) 0.0381(8) Uani 1 1 d . . . . .
C29 C 0.6006(4) 0.5653(3) 0.19620(18) 0.0429(9) Uani 1 1 d . . . . .
H29 H 0.682076 0.541035 0.189599 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5839(4) 0.6660(3) 0.20297(19) 0.0473(10) Uani 1 1 d . . . . .
H30 H 0.654085 0.709859 0.201128 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4662(4) 0.7024(3) 0.21234(18) 0.0424(9) Uani 1 1 d . . . . .
H31 H 0.455735 0.771145 0.217266 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6605(5) 0.2498(3) 0.1825(2) 0.0505(10) Uani 1 1 d . . . . .
H32A H 0.752539 0.239745 0.180044 0.076 Uiso 1 1 calc R U . . .
H32B H 0.606140 0.226807 0.149294 0.076 Uiso 1 1 calc R U . . .
H32C H 0.638972 0.212756 0.213208 0.076 Uiso 1 1 calc R U . . .
C34 C -0.0550(6) 0.7734(4) 0.5099(2) 0.0629(13) Uani 1 1 d . . . . .
H34 H -0.141438 0.773173 0.522196 0.076 Uiso 1 1 calc R U . . .
B1 B 0.5150(5) 0.3857(3) 0.19119(19) 0.0394(9) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.5981(7) . ?
Br4 Cu1 2.375(3) . ?
Cl4 Cu1 2.138(9) . ?
Cu1 N1 1.956(3) . ?
Cu1 N3 2.042(3) . ?
Cu1 N2 2.051(3) . ?
Cl1 C34 1.736(6) . ?
Cl2 C34 1.760(6) . ?
Cl3 C34 1.767(6) . ?
O1 B1 1.357(6) . ?
O1 H1 0.852(17) . ?
O2 B1 1.361(6) . ?
O2 C32 1.422(5) . ?
N1 C5 1.335(5) . ?
N1 C1 1.341(5) . ?
N2 C10 1.336(5) . ?
N2 C6 1.355(5) . ?
N3 C15 1.346(5) . ?
N3 C11 1.352(5) . ?
N4 C23 1.322(5) . ?
N4 C24 1.374(5) . ?
N4 C25 1.487(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.483(5) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(5) . ?
C3 C16 1.479(5) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9500 . ?
C5 C11 1.480(5) . ?
C6 C7 1.384(5) . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.382(6) . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C24 1.358(5) . ?
C16 C17 1.433(5) . ?
C17 C18 1.400(6) . ?
C17 C22 1.422(5) . ?
C18 C19 1.378(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.362(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.415(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.499(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.386(5) . ?
C26 C31 1.388(6) . ?
C27 C28 1.390(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(6) . ?
C28 B1 1.570(6) . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 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
N1 Cu1 N3 79.64(13) . . ?
N1 Cu1 N2 78.68(13) . . ?
N3 Cu1 N2 157.25(13) . . ?
N1 Cu1 Cl4 149.5(4) . . ?
N3 Cu1 Cl4 96.3(4) . . ?
N2 Cu1 Cl4 98.9(4) . . ?
N1 Cu1 Br4 149.80(16) . . ?
N3 Cu1 Br4 97.75(15) . . ?
N2 Cu1 Br4 97.49(15) . . ?
N1 Cu1 Br1 103.35(10) . . ?
N3 Cu1 Br1 95.86(10) . . ?
N2 Cu1 Br1 95.76(9) . . ?
Cl4 Cu1 Br1 107.1(4) . . ?
Br4 Cu1 Br1 106.84(13) . . ?
B1 O1 H1 113(2) . . ?
B1 O2 C32 120.9(4) . . ?
C5 N1 C1 122.0(3) . . ?
C5 N1 Cu1 118.3(2) . . ?
C1 N1 Cu1 119.7(3) . . ?
C10 N2 C6 118.7(3) . . ?
C10 N2 Cu1 126.2(3) . . ?
C6 N2 Cu1 115.1(2) . . ?
C15 N3 C11 118.9(3) . . ?
C15 N3 Cu1 126.6(3) . . ?
C11 N3 Cu1 114.5(2) . . ?
C23 N4 C24 120.9(3) . . ?
C23 N4 C25 121.2(3) . . ?
C24 N4 C25 117.9(3) . . ?
N1 C1 C2 120.5(3) . . ?
N1 C1 C6 112.6(3) . . ?
C2 C1 C6 126.9(3) . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 C16 123.7(3) . . ?
C4 C3 C16 117.0(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 120.5(3) . . ?
N1 C5 C11 113.6(3) . . ?
C4 C5 C11 125.9(3) . . ?
N2 C6 C7 122.0(3) . . ?
N2 C6 C1 113.7(3) . . ?
C7 C6 C1 124.3(3) . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.2(4) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N3 C11 C12 122.3(4) . . ?
N3 C11 C5 113.8(3) . . ?
C12 C11 C5 123.9(4) . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 121.7(4) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C24 C16 C17 119.5(3) . . ?
C24 C16 C3 116.6(3) . . ?
C17 C16 C3 123.6(3) . . ?
C18 C17 C22 118.1(3) . . ?
C18 C17 C16 124.5(4) . . ?
C22 C17 C16 117.3(3) . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 C17 119.3(3) . . ?
C21 C22 C17 120.7(4) . . ?
N4 C23 C22 121.2(3) . . ?
N4 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C16 C24 N4 121.8(3) . . ?
C16 C24 H24 119.1 . . ?
N4 C24 H24 119.1 . . ?
N4 C25 C26 111.5(3) . . ?
N4 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C31 119.2(4) . . ?
C27 C26 C25 120.8(4) . . ?
C31 C26 C25 120.0(3) . . ?
C26 C27 C28 122.2(4) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 117.6(4) . . ?
C27 C28 B1 121.0(4) . . ?
C29 C28 B1 121.4(4) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C34 Cl2 111.3(3) . . ?
Cl1 C34 Cl3 110.7(3) . . ?
Cl2 C34 Cl3 110.0(3) . . ?
Cl1 C34 H34 108.3 . . ?
Cl2 C34 H34 108.3 . . ?
Cl3 C34 H34 108.3 . . ?
O1 B1 O2 119.0(4) . . ?
O1 B1 C28 123.7(4) . . ?
O2 B1 C28 117.3(4) . . ?

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
C5 N1 C1 C2 1.5(6) . . . . ?
Cu1 N1 C1 C2 -179.2(3) . . . . ?
C5 N1 C1 C6 -176.8(3) . . . . ?
Cu1 N1 C1 C6 2.5(4) . . . . ?
N1 C1 C2 C3 -2.0(6) . . . . ?
C6 C1 C2 C3 176.1(4) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C1 C2 C3 C16 -179.5(4) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C16 C3 C4 C5 -178.7(3) . . . . ?
C1 N1 C5 C4 0.3(6) . . . . ?
Cu1 N1 C5 C4 -178.9(3) . . . . ?
C1 N1 C5 C11 178.0(3) . . . . ?
Cu1 N1 C5 C11 -1.3(4) . . . . ?
C3 C4 C5 N1 -1.7(6) . . . . ?
C3 C4 C5 C11 -179.0(4) . . . . ?
C10 N2 C6 C7 -1.3(6) . . . . ?
Cu1 N2 C6 C7 176.8(3) . . . . ?
C10 N2 C6 C1 176.9(3) . . . . ?
Cu1 N2 C6 C1 -5.0(4) . . . . ?
N1 C1 C6 N2 1.8(5) . . . . ?
C2 C1 C6 N2 -176.3(4) . . . . ?
N1 C1 C6 C7 180.0(4) . . . . ?
C2 C1 C6 C7 1.8(6) . . . . ?
N2 C6 C7 C8 1.8(6) . . . . ?
C1 C6 C7 C8 -176.2(4) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
C6 N2 C10 C9 -0.9(6) . . . . ?
Cu1 N2 C10 C9 -178.7(3) . . . . ?
C8 C9 C10 N2 2.5(6) . . . . ?
C15 N3 C11 C12 0.1(6) . . . . ?
Cu1 N3 C11 C12 -178.2(3) . . . . ?
C15 N3 C11 C5 -178.8(4) . . . . ?
Cu1 N3 C11 C5 2.9(4) . . . . ?
N1 C5 C11 N3 -1.1(5) . . . . ?
C4 C5 C11 N3 176.4(4) . . . . ?
N1 C5 C11 C12 180.0(4) . . . . ?
C4 C5 C11 C12 -2.5(6) . . . . ?
N3 C11 C12 C13 -0.4(6) . . . . ?
C5 C11 C12 C13 178.4(4) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C11 N3 C15 C14 0.4(6) . . . . ?
Cu1 N3 C15 C14 178.6(3) . . . . ?
C13 C14 C15 N3 -0.7(7) . . . . ?
C2 C3 C16 C24 -131.0(4) . . . . ?
C4 C3 C16 C24 48.8(5) . . . . ?
C2 C3 C16 C17 55.0(5) . . . . ?
C4 C3 C16 C17 -125.1(4) . . . . ?
C24 C16 C17 C18 -175.1(4) . . . . ?
C3 C16 C17 C18 -1.3(6) . . . . ?
C24 C16 C17 C22 1.2(5) . . . . ?
C3 C16 C17 C22 175.0(3) . . . . ?
C22 C17 C18 C19 -1.6(6) . . . . ?
C16 C17 C18 C19 174.7(4) . . . . ?
C17 C18 C19 C20 1.4(6) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C19 C20 C21 C22 -2.4(6) . . . . ?
C20 C21 C22 C23 -174.5(4) . . . . ?
C20 C21 C22 C17 2.1(6) . . . . ?
C18 C17 C22 C23 176.5(3) . . . . ?
C16 C17 C22 C23 0.0(5) . . . . ?
C18 C17 C22 C21 -0.1(5) . . . . ?
C16 C17 C22 C21 -176.7(3) . . . . ?
C24 N4 C23 C22 2.2(5) . . . . ?
C25 N4 C23 C22 -176.6(3) . . . . ?
C21 C22 C23 N4 175.0(3) . . . . ?
C17 C22 C23 N4 -1.6(5) . . . . ?
C17 C16 C24 N4 -0.7(5) . . . . ?
C3 C16 C24 N4 -174.9(3) . . . . ?
C23 N4 C24 C16 -1.0(5) . . . . ?
C25 N4 C24 C16 177.8(3) . . . . ?
C23 N4 C25 C26 -108.5(4) . . . . ?
C24 N4 C25 C26 72.6(4) . . . . ?
N4 C25 C26 C27 48.1(5) . . . . ?
N4 C25 C26 C31 -134.8(4) . . . . ?
C31 C26 C27 C28 -0.2(6) . . . . ?
C25 C26 C27 C28 177.0(4) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C26 C27 C28 B1 -179.4(4) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
B1 C28 C29 C30 179.6(4) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C29 C30 C31 C26 -0.6(7) . . . . ?
C27 C26 C31 C30 0.8(6) . . . . ?
C25 C26 C31 C30 -176.3(4) . . . . ?
C32 O2 B1 O1 -1.0(6) . . . . ?
C32 O2 B1 C28 -179.7(4) . . . . ?
C27 C28 B1 O1 9.8(6) . . . . ?
C29 C28 B1 O1 -168.9(4) . . . . ?
C27 C28 B1 O2 -171.6(4) . . . . ?
C29 C28 B1 O2 9.8(6) . . . . ?

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
O1 H1 Br2 0.852(17) 2.554(13) 3.358(3) 158(3) .

_refine_diff_density_max         1.596
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.126



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_014DGA24_CuIQBz_0m
_database_code_depnum_ccdc_archive 'CCDC 2340948'
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero'
;UNAM
Mexico
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H23 Br2 Cu N4, Br, 3(H2 O)'
_chemical_formula_sum            'C31 H29 Br3 Cu N4 O3'
_chemical_formula_weight         808.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.1481(8)
_cell_length_b                   14.9862(7)
_cell_length_c                   12.3646(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.1466(9)
_cell_angle_gamma                90
_cell_volume                     3036.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    4.707
_shelx_estimated_absorpt_T_min   0.370
_shelx_estimated_absorpt_T_max   0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65302
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6938
_reflns_number_gt                6172
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+6.1216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6938
_refine_ls_number_parameters     407
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.34448(2) 0.68368(2) 0.33519(2) 0.01981(7) Uani 1 1 d . . . . .
Br2 Br 0.45647(2) 0.60778(2) 0.11378(2) 0.01589(7) Uani 1 1 d . . . . .
Cu1 Cu 0.46501(2) 0.60961(2) 0.33157(2) 0.01007(7) Uani 1 1 d . . . . .
N1 N 0.56962(12) 0.54758(13) 0.37832(16) 0.0098(4) Uani 1 1 d . . . . .
N2 N 0.54293(13) 0.71519(13) 0.37021(17) 0.0114(4) Uani 1 1 d . . . . .
N3 N 0.42704(12) 0.48142(13) 0.34148(17) 0.0112(4) Uani 1 1 d . . . . .
N4 N 0.86786(13) 0.31596(14) 0.33767(19) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.63791(15) 0.59551(16) 0.39396(19) 0.0111(4) Uani 1 1 d . . . . .
C2 C 0.71269(15) 0.55352(16) 0.4130(2) 0.0124(4) Uani 1 1 d . . . . .
H2 H 0.761409 0.587398 0.425992 0.015 Uiso 1 1 calc R U . . .
C3 C 0.71504(15) 0.46039(16) 0.4128(2) 0.0127(5) Uani 1 1 d . . . . .
C4 C 0.64306(15) 0.41153(16) 0.3980(2) 0.0115(4) Uani 1 1 d . . . . .
H4 H 0.643807 0.348150 0.399094 0.014 Uiso 1 1 calc R U . . .
C5 C 0.57057(15) 0.45821(15) 0.38158(19) 0.0106(4) Uani 1 1 d . . . . .
C6 C 0.62295(15) 0.69275(16) 0.39208(19) 0.0119(5) Uani 1 1 d . . . . .
C7 C 0.68455(16) 0.75547(17) 0.4186(2) 0.0149(5) Uani 1 1 d . . . . .
H7 H 0.739858 0.738229 0.431459 0.018 Uiso 1 1 calc R U . . .
C8 C 0.66379(17) 0.84488(17) 0.4261(2) 0.0181(5) Uani 1 1 d . . . . .
H8 H 0.704955 0.889486 0.444860 0.022 Uiso 1 1 calc R U . . .
C9 C 0.58299(17) 0.86765(17) 0.4061(2) 0.0171(5) Uani 1 1 d . . . . .
H9 H 0.567782 0.927985 0.412094 0.020 Uiso 1 1 calc R U . . .
C10 C 0.52370(17) 0.80084(16) 0.3769(2) 0.0148(5) Uani 1 1 d . . . . .
H10 H 0.467880 0.816906 0.361294 0.018 Uiso 1 1 calc R U . . .
C11 C 0.48838(14) 0.42022(16) 0.36666(19) 0.0107(4) Uani 1 1 d . . . . .
C12 C 0.47379(15) 0.32987(16) 0.3765(2) 0.0129(5) Uani 1 1 d . . . . .
H12 H 0.517555 0.288296 0.394714 0.015 Uiso 1 1 calc R U . . .
C13 C 0.39381(16) 0.30147(17) 0.3593(2) 0.0144(5) Uani 1 1 d . . . . .
H13 H 0.382234 0.240014 0.365462 0.017 Uiso 1 1 calc R U . . .
C14 C 0.33130(16) 0.36345(18) 0.3330(2) 0.0157(5) Uani 1 1 d . . . . .
H14 H 0.276288 0.345299 0.320744 0.019 Uiso 1 1 calc R U . . .
C15 C 0.35053(15) 0.45298(17) 0.3249(2) 0.0140(5) Uani 1 1 d . . . . .
H15 H 0.307572 0.495548 0.306906 0.017 Uiso 1 1 calc R U . . .
C16 C 0.79324(15) 0.41390(16) 0.4225(2) 0.0130(5) Uani 1 1 d . . . . .
C17 C 0.86507(15) 0.42934(16) 0.5152(2) 0.0135(5) Uani 1 1 d . . . . .
C18 C 0.86758(16) 0.48327(18) 0.6097(2) 0.0169(5) Uani 1 1 d . . . . .
H18 H 0.819505 0.512464 0.614412 0.020 Uiso 1 1 calc R U . . .
C19 C 0.93954(17) 0.49366(19) 0.6951(2) 0.0210(5) Uani 1 1 d . . . . .
H19 H 0.940422 0.530163 0.758293 0.025 Uiso 1 1 calc R U . . .
C20 C 1.01201(17) 0.4513(2) 0.6909(2) 0.0231(6) Uani 1 1 d . . . . .
H20 H 1.061093 0.459744 0.750519 0.028 Uiso 1 1 calc R U . . .
C21 C 1.01172(16) 0.39787(18) 0.6009(2) 0.0205(5) Uani 1 1 d . . . . .
H21 H 1.060516 0.369366 0.597837 0.025 Uiso 1 1 calc R U . . .
C22 C 0.93796(15) 0.38529(16) 0.5119(2) 0.0154(5) Uani 1 1 d . . . . .
C23 C 0.93620(15) 0.32918(17) 0.4207(2) 0.0166(5) Uani 1 1 d . . . . .
H23 H 0.984862 0.300058 0.418231 0.020 Uiso 1 1 calc R U . . .
C24 C 0.79625(15) 0.35757(17) 0.3372(2) 0.0145(5) Uani 1 1 d . . . . .
H24 H 0.748185 0.346911 0.276580 0.017 Uiso 1 1 calc R U . . .
C25 C 0.86819(16) 0.25747(17) 0.2392(2) 0.0172(5) Uani 1 1 d . . . . .
H25A H 0.821011 0.216260 0.222793 0.021 Uiso 1 1 calc R U . . .
H25B H 0.918647 0.221144 0.259031 0.021 Uiso 1 1 calc R U . . .
C26 C 0.86368(16) 0.31263(17) 0.1353(2) 0.0174(5) Uani 1 1 d . . . . .
C27 C 0.78902(17) 0.3346(2) 0.0577(2) 0.0216(6) Uani 1 1 d . . . . .
H27 H 0.739736 0.313261 0.068665 0.026 Uiso 1 1 calc R U . . .
C28 C 0.78632(19) 0.3877(2) -0.0355(3) 0.0270(6) Uani 1 1 d . . . . .
H28 H 0.735232 0.403079 -0.087630 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8584(2) 0.4184(2) -0.0526(3) 0.0289(7) Uani 1 1 d . . . . .
H29 H 0.856539 0.455693 -0.115475 0.035 Uiso 1 1 calc R U . . .
C30 C 0.93287(19) 0.3945(2) 0.0225(3) 0.0272(6) Uani 1 1 d . . . . .
H30 H 0.982190 0.414003 0.009885 0.033 Uiso 1 1 calc R U . . .
C31 C 0.93545(17) 0.34201(19) 0.1161(2) 0.0208(5) Uani 1 1 d . . . . .
H31 H 0.986641 0.326025 0.167422 0.025 Uiso 1 1 calc R U . . .
Br3 Br 0.88042(2) 0.74771(2) 0.11822(3) 0.03189(9) Uani 1 1 d . . . . .
O2 O 0.63558(14) 0.49082(16) 0.13836(18) 0.0289(5) Uani 1 1 d D . . . .
H2A H 0.5930(15) 0.521(2) 0.128(4) 0.043 Uiso 1 1 d D U . . .
H2B H 0.621(2) 0.458(2) 0.082(2) 0.043 Uiso 1 1 d D U . . .
O1 O 0.14151(15) 0.35809(19) 0.1451(2) 0.0397(6) Uani 1 1 d D . . . .
H1A H 0.140(3) 0.320(2) 0.194(3) 0.060 Uiso 1 1 d D U . . .
H1B H 0.127(3) 0.329(3) 0.084(2) 0.060 Uiso 1 1 d D U . . .
O3 O 0.7895(5) 0.5853(6) 0.2305(6) 0.0489(17) Uani 0.560(10) 1 d D U P A 1
H3A H 0.7515(13) 0.552(3) 0.193(4) 0.073 Uiso 0.560(10) 1 d D U P A 1
H3B H 0.791(4) 0.6350(19) 0.199(4) 0.073 Uiso 0.560(10) 1 d D U P A 1
O3A O 0.7636(6) 0.6253(8) 0.2268(8) 0.0489(17) Uani 0.440(10) 1 d D U P A 2
H3C H 0.725(4) 0.591(4) 0.194(7) 0.073 Uiso 0.440(10) 1 d D U P A 2
H3D H 0.795(5) 0.635(8) 0.188(7) 0.073 Uiso 0.440(10) 1 d D 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 2.3580(4) . ?
Br2 Cu1 2.6536(4) . ?
Cu1 N1 1.951(2) . ?
Cu1 N2 2.035(2) . ?
Cu1 N3 2.044(2) . ?
N1 C1 1.338(3) . ?
N1 C5 1.340(3) . ?
N2 C10 1.334(3) . ?
N2 C6 1.360(3) . ?
N3 C15 1.337(3) . ?
N3 C11 1.361(3) . ?
N4 C23 1.326(3) . ?
N4 C24 1.376(3) . ?
N4 C25 1.501(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.479(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(3) . ?
C3 C16 1.484(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.480(3) . ?
C6 C7 1.379(3) . ?
C7 C8 1.397(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C24 1.364(4) . ?
C16 C17 1.433(3) . ?
C17 C18 1.411(4) . ?
C17 C22 1.425(3) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.511(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.392(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
O2 H2A 0.834(10) . ?
O2 H2B 0.834(10) . ?
O1 H1A 0.843(10) . ?
O1 H1B 0.845(10) . ?
O3 H3A 0.8401(10) . ?
O3 H3B 0.8400(11) . ?
O3A H3C 0.845(10) . ?
O3A H3D 0.839(10) . ?

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 N2 79.52(8) . . ?
N1 Cu1 N3 79.38(8) . . ?
N2 Cu1 N3 156.29(8) . . ?
N1 Cu1 Br1 162.43(6) . . ?
N2 Cu1 Br1 98.52(6) . . ?
N3 Cu1 Br1 98.32(6) . . ?
N1 Cu1 Br2 93.82(6) . . ?
N2 Cu1 Br2 94.72(6) . . ?
N3 Cu1 Br2 97.35(6) . . ?
Br1 Cu1 Br2 103.749(13) . . ?
C1 N1 C5 122.0(2) . . ?
C1 N1 Cu1 118.43(16) . . ?
C5 N1 Cu1 119.15(16) . . ?
C10 N2 C6 118.6(2) . . ?
C10 N2 Cu1 127.27(18) . . ?
C6 N2 Cu1 114.11(16) . . ?
C15 N3 C11 118.6(2) . . ?
C15 N3 Cu1 127.32(17) . . ?
C11 N3 Cu1 114.13(16) . . ?
C23 N4 C24 121.3(2) . . ?
C23 N4 C25 120.1(2) . . ?
C24 N4 C25 118.6(2) . . ?
N1 C1 C2 120.5(2) . . ?
N1 C1 C6 112.7(2) . . ?
C2 C1 C6 126.7(2) . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 C16 119.7(2) . . ?
C4 C3 C16 120.4(2) . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 120.7(2) . . ?
N1 C5 C11 112.2(2) . . ?
C4 C5 C11 127.1(2) . . ?
N2 C6 C7 122.4(2) . . ?
N2 C6 C1 114.0(2) . . ?
C7 C6 C1 123.4(2) . . ?
C6 C7 C8 118.5(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.1(2) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N3 C11 C12 122.0(2) . . ?
N3 C11 C5 114.4(2) . . ?
C12 C11 C5 123.6(2) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 118.7(2) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.6(2) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C24 C16 C17 119.9(2) . . ?
C24 C16 C3 117.9(2) . . ?
C17 C16 C3 122.1(2) . . ?
C18 C17 C22 118.5(2) . . ?
C18 C17 C16 124.4(2) . . ?
C22 C17 C16 117.2(2) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 C17 119.4(2) . . ?
C21 C22 C17 120.2(2) . . ?
N4 C23 C22 121.2(2) . . ?
N4 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C16 C24 N4 121.0(2) . . ?
C16 C24 H24 119.5 . . ?
N4 C24 H24 119.5 . . ?
N4 C25 C26 111.0(2) . . ?
N4 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N4 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C31 C26 C27 119.1(3) . . ?
C31 C26 C25 119.5(2) . . ?
C27 C26 C25 121.4(2) . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
H2A O2 H2B 99(4) . . ?
H1A O1 H1B 104(5) . . ?
H3A O3 H3B 113.1(13) . . ?
H3C O3A H3D 112.5(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.7(3) . . . . ?
Cu1 N1 C1 C2 -171.78(17) . . . . ?
C5 N1 C1 C6 -177.3(2) . . . . ?
Cu1 N1 C1 C6 10.2(3) . . . . ?
N1 C1 C2 C3 1.5(3) . . . . ?
C6 C1 C2 C3 179.3(2) . . . . ?
C1 C2 C3 C4 -2.5(4) . . . . ?
C1 C2 C3 C16 174.4(2) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C16 C3 C4 C5 -175.6(2) . . . . ?
C1 N1 C5 C4 -2.1(3) . . . . ?
Cu1 N1 C5 C4 170.40(17) . . . . ?
C1 N1 C5 C11 177.7(2) . . . . ?
Cu1 N1 C5 C11 -9.9(3) . . . . ?
C3 C4 C5 N1 1.0(3) . . . . ?
C3 C4 C5 C11 -178.6(2) . . . . ?
C10 N2 C6 C7 -1.3(3) . . . . ?
Cu1 N2 C6 C7 179.28(18) . . . . ?
C10 N2 C6 C1 173.9(2) . . . . ?
Cu1 N2 C6 C1 -5.4(2) . . . . ?
N1 C1 C6 N2 -2.6(3) . . . . ?
C2 C1 C6 N2 179.4(2) . . . . ?
N1 C1 C6 C7 172.6(2) . . . . ?
C2 C1 C6 C7 -5.3(4) . . . . ?
N2 C6 C7 C8 1.8(4) . . . . ?
C1 C6 C7 C8 -173.1(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C6 N2 C10 C9 -0.3(3) . . . . ?
Cu1 N2 C10 C9 178.94(17) . . . . ?
C8 C9 C10 N2 1.5(4) . . . . ?
C15 N3 C11 C12 -0.6(3) . . . . ?
Cu1 N3 C11 C12 -179.86(18) . . . . ?
C15 N3 C11 C5 179.1(2) . . . . ?
Cu1 N3 C11 C5 -0.2(2) . . . . ?
N1 C5 C11 N3 6.2(3) . . . . ?
C4 C5 C11 N3 -174.1(2) . . . . ?
N1 C5 C11 C12 -174.2(2) . . . . ?
C4 C5 C11 C12 5.5(4) . . . . ?
N3 C11 C12 C13 0.5(3) . . . . ?
C5 C11 C12 C13 -179.2(2) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C11 N3 C15 C14 0.4(3) . . . . ?
Cu1 N3 C15 C14 179.50(18) . . . . ?
C13 C14 C15 N3 0.0(4) . . . . ?
C2 C3 C16 C24 -121.1(3) . . . . ?
C4 C3 C16 C24 55.8(3) . . . . ?
C2 C3 C16 C17 56.4(3) . . . . ?
C4 C3 C16 C17 -126.8(3) . . . . ?
C24 C16 C17 C18 -177.2(2) . . . . ?
C3 C16 C17 C18 5.4(4) . . . . ?
C24 C16 C17 C22 1.3(4) . . . . ?
C3 C16 C17 C22 -176.1(2) . . . . ?
C22 C17 C18 C19 1.1(4) . . . . ?
C16 C17 C18 C19 179.6(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 -178.4(3) . . . . ?
C20 C21 C22 C17 1.2(4) . . . . ?
C18 C17 C22 C23 178.0(2) . . . . ?
C16 C17 C22 C23 -0.7(4) . . . . ?
C18 C17 C22 C21 -1.7(4) . . . . ?
C16 C17 C22 C21 179.7(2) . . . . ?
C24 N4 C23 C22 0.7(4) . . . . ?
C25 N4 C23 C22 178.3(2) . . . . ?
C21 C22 C23 N4 179.3(2) . . . . ?
C17 C22 C23 N4 -0.3(4) . . . . ?
C17 C16 C24 N4 -1.0(4) . . . . ?
C3 C16 C24 N4 176.5(2) . . . . ?
C23 N4 C24 C16 -0.1(4) . . . . ?
C25 N4 C24 C16 -177.7(2) . . . . ?
C23 N4 C25 C26 -105.0(3) . . . . ?
C24 N4 C25 C26 72.6(3) . . . . ?
N4 C25 C26 C31 89.4(3) . . . . ?
N4 C25 C26 C27 -90.7(3) . . . . ?
C31 C26 C27 C28 -2.1(4) . . . . ?
C25 C26 C27 C28 178.1(3) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?
C29 C30 C31 C26 0.3(4) . . . . ?
C27 C26 C31 C30 1.6(4) . . . . ?
C25 C26 C31 C30 -178.5(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
O2 H2A Br2 0.834(10) 2.640(11) 3.471(2) 174(4) . yes
O2 H2B Br2 0.834(10) 2.585(16) 3.390(2) 162(4) 3_665 yes
O1 H1A Br3 0.843(10) 2.67(2) 3.477(3) 160(5) 2_645 yes
O1 H1B Br3 0.845(10) 2.716(17) 3.540(3) 165(5) 3_665 yes
O3^a H3A^a O2 0.8401(10) 2.112(9) 2.915(7) 160(3) . yes
O3^a H3B^a Br3 0.8400(11) 2.67(5) 3.400(7) 145(7) . yes
O3A^b H3C^b O2 0.845(10) 2.107(9) 2.943(10) 170(7) . yes
O3A^b H3D^b Br3 0.839(10) 2.55(6) 3.281(9) 147(10) . yes

_refine_diff_density_max         2.409
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.103



_exptl_crystal_preparation       Luminescent
