# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_feba569
_database_code_depnum_ccdc_archive 'CCDC 1903184'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H18 Br N5'
_chemical_formula_sum            'C23 H18 Br N5'
_chemical_formula_weight         444.33

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.405(4)
_cell_length_b                   8.2958(16)
_cell_length_c                   13.230(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.962(8)
_cell_angle_gamma                90
_cell_volume                     1960.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4010
_cell_measurement_theta_min      2.280
_cell_measurement_theta_max      29.005

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.117
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8162
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19682
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         30.093
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5700
_reflns_number_gt                3762
_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 v8.38A'
_computing_data_reduction        'Bruker SAINT v8.38A'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0386P)²+1.6606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5700
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.01307(2) -0.43867(4) 0.28296(3) 0.03000(11) Uani 1 1 d . . . . .
N6 N 0.38264(12) 0.1486(3) 0.5308(2) 0.0188(5) Uani 1 1 d . . . . .
H6 H 0.4154 0.2259 0.5526 0.023 Uiso 1 1 calc R U . . .
N8 N 0.29928(12) -0.0855(3) 0.3011(2) 0.0175(5) Uani 1 1 d . . . . .
H8 H 0.3342 -0.0934 0.2662 0.021 Uiso 1 1 calc R U . . .
N13 N 0.41398(12) 0.1418(3) 0.3676(2) 0.0182(5) Uani 1 1 d . . . . .
N14 N 0.47654(12) 0.2237(3) 0.4242(2) 0.0184(5) Uani 1 1 d . . . . .
N17 N 0.64869(13) 0.3841(3) 0.3938(2) 0.0217(6) Uani 1 1 d . . . . .
C1 C 0.14060(16) 0.1487(4) 0.4864(3) 0.0202(6) Uani 1 1 d . . . . .
H1 H 0.1048 0.1242 0.4235 0.024 Uiso 1 1 calc R U . . .
C2 C 0.11909(17) 0.2395(4) 0.5622(3) 0.0240(7) Uani 1 1 d . . . . .
H2 H 0.0690 0.2767 0.5510 0.029 Uiso 1 1 calc R U . . .
C3 C 0.17051(17) 0.2758(4) 0.6541(3) 0.0252(7) Uani 1 1 d . . . . .
H3 H 0.1556 0.3363 0.7066 0.030 Uiso 1 1 calc R U . . .
C4 C 0.24377(16) 0.2240(4) 0.6694(2) 0.0219(7) Uani 1 1 d . . . . .
H4 H 0.2790 0.2498 0.7325 0.026 Uiso 1 1 calc R U . . .
C4A C 0.26654(16) 0.1342(4) 0.5930(2) 0.0180(6) Uani 1 1 d . . . . .
C5 C 0.34607(15) 0.0780(4) 0.6067(2) 0.0193(6) Uani 1 1 d . . . . .
H5A H 0.3750 0.1064 0.6777 0.023 Uiso 1 1 calc R U . . .
H5B H 0.3465 -0.0408 0.6002 0.023 Uiso 1 1 calc R U . . .
C7 C 0.37017(15) 0.1049(4) 0.4303(2) 0.0164(6) Uani 1 1 d . . . . .
C7A C 0.30328(15) 0.0089(4) 0.3869(2) 0.0166(6) Uani 1 1 d . . . . .
C8A C 0.23207(15) -0.1664(4) 0.2781(2) 0.0176(6) Uani 1 1 d . . . . .
C9 C 0.20487(16) -0.2809(4) 0.2017(3) 0.0225(7) Uani 1 1 d . . . . .
H9 H 0.2314 -0.3067 0.1505 0.027 Uiso 1 1 calc R U . . .
C10 C 0.13812(16) -0.3562(4) 0.2025(3) 0.0239(7) Uani 1 1 d . . . . .
H10 H 0.1178 -0.4348 0.1513 0.029 Uiso 1 1 calc R U . . .
C11 C 0.10023(15) -0.3157(4) 0.2800(3) 0.0209(6) Uani 1 1 d . . . . .
C12 C 0.12442(14) -0.1996(4) 0.3537(2) 0.0174(6) Uani 1 1 d . . . . .
H12 H 0.0969 -0.1736 0.4037 0.021 Uiso 1 1 calc R U . . .
C12A C 0.19207(14) -0.1196(4) 0.3526(2) 0.0155(6) Uani 1 1 d . . . . .
C12B C 0.23682(14) -0.0031(4) 0.4200(2) 0.0154(6) Uani 1 1 d . . . . .
C12C C 0.21441(15) 0.0923(3) 0.5010(2) 0.0158(6) Uani 1 1 d . . . . .
C15 C 0.52506(15) 0.2716(4) 0.3737(2) 0.0186(6) Uani 1 1 d . . . . .
C18 C 0.71068(16) 0.4520(4) 0.4538(3) 0.0228(7) Uani 1 1 d . . . . .
H18 H 0.7517 0.4709 0.4235 0.027 Uiso 1 1 calc R U . . .
C19 C 0.71857(16) 0.4958(4) 0.5563(3) 0.0229(7) Uani 1 1 d . . . . .
H19 H 0.7637 0.5424 0.5955 0.027 Uiso 1 1 calc R U . . .
C20 C 0.65841(17) 0.4695(4) 0.6003(3) 0.0245(7) Uani 1 1 d . . . . .
H20 H 0.6614 0.4992 0.6705 0.029 Uiso 1 1 calc R U . . .
C21 C 0.59401(16) 0.3997(4) 0.5405(3) 0.0231(7) Uani 1 1 d . . . . .
H21 H 0.5520 0.3821 0.5689 0.028 Uiso 1 1 calc R U . . .
C22 C 0.52093(16) 0.2435(4) 0.2607(2) 0.0227(7) Uani 1 1 d . . . . .
H22A H 0.4756 0.1819 0.2297 0.034 Uiso 1 1 calc R U . . .
H22B H 0.5651 0.1829 0.2536 0.034 Uiso 1 1 calc R U . . .
H22C H 0.5193 0.3474 0.2250 0.034 Uiso 1 1 calc R U . . .
C16 C 0.59149(15) 0.3558(4) 0.4388(2) 0.0185(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br C11 1.910(3) . ?
N6 C7 1.344(4) . ?
N6 C5 1.459(4) . ?
N8 C7A 1.366(4) . ?
N8 C8A 1.375(4) . ?
N13 C7 1.325(4) . ?
N13 N14 1.391(3) . ?
N14 C15 1.300(4) . ?
N17 C18 1.346(4) . ?
N17 C16 1.350(4) . ?
C1 C2 1.387(4) . ?
C1 C12C 1.406(4) . ?
C2 C3 1.382(5) . ?
C3 C4 1.383(4) . ?
C4 C4A 1.399(4) . ?
C4A C12C 1.400(4) . ?
C4A C5 1.505(4) . ?
C7 C7A 1.462(4) . ?
C7A C12B 1.399(4) . ?
C8A C9 1.389(4) . ?
C8A C12A 1.419(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.412(4) . ?
C11 C12 1.367(4) . ?
C12 C12A 1.414(4) . ?
C12A C12B 1.433(4) . ?
C12B C12C 1.468(4) . ?
C15 C16 1.489(4) . ?
C15 C22 1.496(4) . ?
C18 C19 1.377(5) . ?
C19 C20 1.387(4) . ?
C20 C21 1.383(4) . ?
C21 C16 1.383(4) . ?

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
C7 N6 C5 125.1(2) . . ?
C7A N8 C8A 109.2(2) . . ?
C7 N13 N14 109.0(2) . . ?
C15 N14 N13 117.0(3) . . ?
C18 N17 C16 116.9(3) . . ?
C2 C1 C12C 121.1(3) . . ?
C3 C2 C1 120.0(3) . . ?
C2 C3 C4 119.9(3) . . ?
C3 C4 C4A 120.8(3) . . ?
C4 C4A C12C 119.9(3) . . ?
C4 C4A C5 122.0(3) . . ?
C12C C4A C5 118.0(3) . . ?
N6 C5 C4A 113.0(2) . . ?
N13 C7 N6 125.0(3) . . ?
N13 C7 C7A 117.5(3) . . ?
N6 C7 C7A 117.6(3) . . ?
N8 C7A C12B 110.1(2) . . ?
N8 C7A C7 120.7(2) . . ?
C12B C7A C7 129.2(3) . . ?
N8 C8A C9 130.0(3) . . ?
N8 C8A C12A 107.6(3) . . ?
C9 C8A C12A 122.4(3) . . ?
C10 C9 C8A 118.0(3) . . ?
C9 C10 C11 119.6(3) . . ?
C12 C11 C10 123.6(3) . . ?
C12 C11 Br 119.5(2) . . ?
C10 C11 Br 116.9(2) . . ?
C11 C12 C12A 117.3(3) . . ?
C12 C12A C8A 119.0(3) . . ?
C12 C12A C12B 133.2(3) . . ?
C8A C12A C12B 107.5(2) . . ?
C7A C12B C12A 105.5(3) . . ?
C7A C12B C12C 127.6(3) . . ?
C12A C12B C12C 126.7(2) . . ?
C4A C12C C1 118.3(3) . . ?
C4A C12C C12B 120.9(2) . . ?
C1 C12C C12B 120.8(3) . . ?
N14 C15 C16 114.5(3) . . ?
N14 C15 C22 126.2(3) . . ?
C16 C15 C22 119.2(2) . . ?
N17 C18 C19 124.4(3) . . ?
C18 C19 C20 117.8(3) . . ?
C21 C20 C19 119.1(3) . . ?
C16 C21 C20 119.3(3) . . ?
N17 C16 C21 122.5(3) . . ?
N17 C16 C15 116.4(3) . . ?
C21 C16 C15 121.1(3) . . ?

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
C7 N13 N14 C15 -178.8(3) . . . . ?
C12C C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C2 C3 C4 C4A -0.3(5) . . . . ?
C3 C4 C4A C12C -1.6(5) . . . . ?
C3 C4 C4A C5 179.1(3) . . . . ?
C7 N6 C5 C4A -75.5(4) . . . . ?
C4 C4A C5 N6 -116.2(3) . . . . ?
C12C C4A C5 N6 64.6(4) . . . . ?
N14 N13 C7 N6 3.6(4) . . . . ?
N14 N13 C7 C7A -176.3(2) . . . . ?
C5 N6 C7 N13 -164.3(3) . . . . ?
C5 N6 C7 C7A 15.6(4) . . . . ?
C8A N8 C7A C12B -2.3(3) . . . . ?
C8A N8 C7A C7 178.2(3) . . . . ?
N13 C7 C7A N8 22.7(4) . . . . ?
N6 C7 C7A N8 -157.2(3) . . . . ?
N13 C7 C7A C12B -156.7(3) . . . . ?
N6 C7 C7A C12B 23.4(5) . . . . ?
C7A N8 C8A C9 -176.4(3) . . . . ?
C7A N8 C8A C12A 0.3(3) . . . . ?
N8 C8A C9 C10 173.2(3) . . . . ?
C12A C8A C9 C10 -3.1(5) . . . . ?
C8A C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 2.6(5) . . . . ?
C9 C10 C11 Br -174.6(2) . . . . ?
C10 C11 C12 C12A -1.5(5) . . . . ?
Br C11 C12 C12A 175.7(2) . . . . ?
C11 C12 C12A C8A -1.8(4) . . . . ?
C11 C12 C12A C12B -174.7(3) . . . . ?
N8 C8A C12A C12 -172.8(3) . . . . ?
C9 C8A C12A C12 4.2(4) . . . . ?
N8 C8A C12A C12B 1.7(3) . . . . ?
C9 C8A C12A C12B 178.7(3) . . . . ?
N8 C7A C12B C12A 3.3(3) . . . . ?
C7 C7A C12B C12A -177.3(3) . . . . ?
N8 C7A C12B C12C -172.1(3) . . . . ?
C7 C7A C12B C12C 7.3(5) . . . . ?
C12 C12A C12B C7A 170.4(3) . . . . ?
C8A C12A C12B C7A -3.0(3) . . . . ?
C12 C12A C12B C12C -14.1(5) . . . . ?
C8A C12A C12B C12C 172.5(3) . . . . ?
C4 C4A C12C C1 2.7(4) . . . . ?
C5 C4A C12C C1 -178.0(3) . . . . ?
C4 C4A C12C C12B -179.5(3) . . . . ?
C5 C4A C12C C12B -0.2(4) . . . . ?
C2 C1 C12C C4A -1.9(5) . . . . ?
C2 C1 C12C C12B -179.7(3) . . . . ?
C7A C12B C12C C4A -39.2(5) . . . . ?
C12A C12B C12C C4A 146.3(3) . . . . ?
C7A C12B C12C C1 138.5(3) . . . . ?
C12A C12B C12C C1 -35.9(5) . . . . ?
N13 N14 C15 C16 -178.9(2) . . . . ?
N13 N14 C15 C22 -1.6(5) . . . . ?
C16 N17 C18 C19 -1.1(5) . . . . ?
N17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 0.7(5) . . . . ?
C19 C20 C21 C16 0.9(5) . . . . ?
C18 N17 C16 C21 2.7(5) . . . . ?
C18 N17 C16 C15 -176.4(3) . . . . ?
C20 C21 C16 N17 -2.7(5) . . . . ?
C20 C21 C16 C15 176.4(3) . . . . ?
N14 C15 C16 N17 169.6(3) . . . . ?
C22 C15 C16 N17 -7.9(4) . . . . ?
N14 C15 C16 C21 -9.5(4) . . . . ?
C22 C15 C16 C21 172.9(3) . . . . ?

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
N8 H8 N17 0.88 2.22 2.970(4) 142.8 2_645

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.103

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_feba588
_database_code_depnum_ccdc_archive 'CCDC 1903186'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Br Cl2 Cu N5, 0.55(C H4 O)'
_chemical_formula_sum            'C22.55 H18.20 Br Cl2 Cu N5 O0.55'
_chemical_formula_weight         582.37

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.232(3)
_cell_length_b                   11.3330(11)
_cell_length_c                   11.6674(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.494(3)
_cell_angle_gamma                90
_cell_volume                     4695.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6903
_cell_measurement_theta_min      2.294
_cell_measurement_theta_max      25.316

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             2327
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    2.883
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_T_max  0.9526
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28593
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4296
_reflns_number_gt                3624
_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 v8.38A'
_computing_data_reduction        'Bruker SAINT v8.38A'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0676P)²+76.7517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4296
_refine_ls_number_parameters     296
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.01989(2) 0.17461(7) 0.46666(6) 0.0244(2) Uani 1 1 d . . . . .
Cu Cu 0.21248(2) 0.40744(7) 0.01544(6) 0.0141(2) Uani 1 1 d . . . . .
Cl1 Cl 0.17959(4) 0.42344(13) -0.17769(13) 0.0178(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23218(4) 0.61922(13) 0.08766(13) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.07187(18) 0.1414(7) 0.0402(6) 0.0216(14) Uani 1 1 d . . . . .
H1 H 0.0674 0.0884 0.0975 0.026 Uiso 1 1 calc R U . . .
C2 C 0.05309(18) 0.1261(7) -0.0806(6) 0.0244(15) Uani 1 1 d . . . . .
H2 H 0.0354 0.0638 -0.1052 0.029 Uiso 1 1 calc R U . . .
C3 C 0.05981(19) 0.2004(7) -0.1663(6) 0.0252(15) Uani 1 1 d . . . . .
H3 H 0.0471 0.1886 -0.2492 0.030 Uiso 1 1 calc R U . . .
C4 C 0.08549(19) 0.2929(7) -0.1294(6) 0.0260(15) Uani 1 1 d . . . . .
H4 H 0.0903 0.3441 -0.1877 0.031 Uiso 1 1 calc R U . . .
C4A C 0.10428(17) 0.3109(6) -0.0074(5) 0.0177(13) Uani 1 1 d . . . . .
C5 C 0.13090(17) 0.4129(6) 0.0321(6) 0.0180(13) Uani 1 1 d . . . . .
H5A H 0.1286 0.4659 -0.0372 0.022 Uiso 1 1 calc R U . . .
H5B H 0.1238 0.4584 0.0944 0.022 Uiso 1 1 calc R U . . .
N6 N 0.17015(14) 0.3737(4) 0.0806(4) 0.0144(11) Uani 1 1 d . . . . .
C7 C 0.18045(18) 0.3239(5) 0.1872(5) 0.0156(13) Uani 1 1 d . . . . .
C7A C 0.15509(17) 0.2884(5) 0.2529(5) 0.0149(12) Uani 1 1 d . . . . .
N8 N 0.16582(15) 0.2873(5) 0.3758(4) 0.0161(11) Uani 1 1 d . . . . .
H8 H 0.1886 0.3034 0.4231 0.019 Uiso 1 1 calc R U . . .
C8A C 0.13574(18) 0.2573(5) 0.4135(6) 0.0161(13) Uani 1 1 d . . . . .
C9 C 0.13218(18) 0.2592(6) 0.5297(5) 0.0182(13) Uani 1 1 d . . . . .
H9 H 0.1529 0.2794 0.5973 0.022 Uiso 1 1 calc R U . . .
C10 C 0.09804(18) 0.2310(6) 0.5422(6) 0.0186(13) Uani 1 1 d . . . . .
H10 H 0.0949 0.2295 0.6200 0.022 Uiso 1 1 calc R U . . .
C11 C 0.06724(18) 0.2038(6) 0.4412(6) 0.0196(14) Uani 1 1 d . . . . .
C12 C 0.06981(18) 0.2029(6) 0.3256(6) 0.0191(13) Uani 1 1 d . . . . .
H12 H 0.0486 0.1844 0.2589 0.023 Uiso 1 1 calc R U . . .
C12A C 0.10491(17) 0.2304(6) 0.3101(5) 0.0158(12) Uani 1 1 d . . . . .
C12B C 0.11784(18) 0.2524(6) 0.2065(5) 0.0163(13) Uani 1 1 d . . . . .
C12C C 0.09749(18) 0.2347(6) 0.0788(6) 0.0191(13) Uani 1 1 d . . . . .
N13 N 0.21833(14) 0.3039(5) 0.2409(4) 0.0143(10) Uani 1 1 d . . . . .
H13 H 0.2275 0.2718 0.3125 0.017 Uiso 1 1 calc R U . . .
N14 N 0.24016(14) 0.3387(4) 0.1724(4) 0.0131(10) Uani 1 1 d . . . . .
C15 C 0.27582(17) 0.3269(5) 0.2003(5) 0.0147(12) Uani 1 1 d . . . . .
H15 H 0.2905 0.2926 0.2738 0.018 Uiso 1 1 calc R U . . .
C16 C 0.29222(17) 0.3712(5) 0.1082(5) 0.0142(12) Uani 1 1 d . . . . .
N17 N 0.26612(14) 0.3996(4) 0.0020(5) 0.0152(11) Uani 1 1 d . . . . .
C18 C 0.27807(19) 0.4434(6) -0.0872(6) 0.0210(14) Uani 1 1 d . . . . .
H18 H 0.2602 0.4635 -0.1616 0.025 Uiso 1 1 calc R U . . .
C19 C 0.31617(19) 0.4597(6) -0.0722(6) 0.0215(14) Uani 1 1 d . . . . .
H19 H 0.3240 0.4902 -0.1367 0.026 Uiso 1 1 calc R U . . .
C20 C 0.34282(19) 0.4322(6) 0.0354(6) 0.0216(14) Uani 1 1 d . . . . .
H20 H 0.3689 0.4445 0.0463 0.026 Uiso 1 1 calc R U . . .
C21 C 0.33022(19) 0.3855(6) 0.1281(6) 0.0192(13) Uani 1 1 d . . . . .
H21 H 0.3477 0.3641 0.2030 0.023 Uiso 1 1 calc R U . . .
O1 O -0.0208(10) 0.481(4) 0.215(3) 0.042(9) Uiso 0.15 1 d D . P A -2
H1A H -0.0050 0.5010 0.1803 0.062 Uiso 0.15 1 d R U P A -2
C22 C -0.0071(19) 0.505(7) 0.336(4) 0.058(17) Uiso 0.15 1 d D . P A -2
H22A H -0.0056 0.5902 0.3488 0.087 Uiso 0.15 1 d R U P A -2
H22B H 0.0181 0.4703 0.3678 0.087 Uiso 0.15 1 d R U P A -2
H22C H -0.0237 0.4703 0.3789 0.087 Uiso 0.15 1 d R U P A -2
O2 O 0.0028(4) 0.4997(15) 0.4428(14) 0.047(4) Uiso 0.4 1 d D . P B -1
H200 H 0.0119 0.5622 0.4244 0.071 Uiso 0.4 1 d R U P B -1
C23 C -0.0326(6) 0.479(2) 0.3614(19) 0.040(5) Uiso 0.4 1 d D . P B -1
H23A H -0.0302 0.4712 0.2805 0.061 Uiso 0.4 1 d R U P B -1
H23B H -0.0492 0.5460 0.3631 0.061 Uiso 0.4 1 d R U P B -1
H23C H -0.0433 0.4068 0.3833 0.061 Uiso 0.4 1 d R U P B -1


_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
Br C11 1.903(6) . ?
Cu N14 1.971(5) . ?
Cu N6 1.982(5) . ?
Cu N17 2.051(5) . ?
Cu Cl1 2.2252(16) . ?
Cu Cl2 2.5762(17) . ?
C1 C2 1.383(9) . ?
C1 C12C 1.405(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(10) . ?
C3 H3 0.9500 . ?
C4 C4A 1.399(9) . ?
C4 H4 0.9500 . ?
C4A C12C 1.405(9) . ?
C4A C5 1.503(9) . ?
C5 N6 1.469(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N6 C7 1.313(8) . ?
C7 N13 1.379(8) . ?
C7 C7A 1.441(8) . ?
C7A N8 1.368(8) . ?
C7A C12B 1.390(9) . ?
N8 C8A 1.364(8) . ?
N8 H8 0.8800 . ?
C8A C9 1.401(9) . ?
C8A C12A 1.426(9) . ?
C9 C10 1.361(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(9) . ?
C12 C12A 1.407(9) . ?
C12 H12 0.9500 . ?
C12A C12B 1.452(8) . ?
C12B C12C 1.468(9) . ?
N13 N14 1.359(7) . ?
N13 H13 0.8800 . ?
N14 C15 1.276(8) . ?
C15 C16 1.475(8) . ?
C15 H15 0.9500 . ?
C16 N17 1.364(8) . ?
C16 C21 1.373(9) . ?
N17 C18 1.343(8) . ?
C18 C19 1.388(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
O1 C22 1.38(3) . ?
O1 H1A 0.8400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9799 . ?
O2 C23 1.39(2) . ?
O2 H200 0.8400 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9802 . ?
C23 H23C 0.9801 . ?

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
N14 Cu N6 79.7(2) . . ?
N14 Cu N17 78.8(2) . . ?
N6 Cu N17 157.7(2) . . ?
N14 Cu Cl1 161.38(15) . . ?
N6 Cu Cl1 98.35(15) . . ?
N17 Cu Cl1 100.26(15) . . ?
N14 Cu Cl2 92.65(15) . . ?
N6 Cu Cl2 103.61(15) . . ?
N17 Cu Cl2 82.95(14) . . ?
Cl1 Cu Cl2 105.74(6) . . ?
C2 C1 C12C 120.5(6) . . ?
C2 C1 H1 119.7 . . ?
C12C C1 H1 119.7 . . ?
C1 C2 C3 120.8(7) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C4A 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C4A C4 H4 119.7 . . ?
C4 C4A C12C 119.7(6) . . ?
C4 C4A C5 120.4(6) . . ?
C12C C4A C5 119.8(6) . . ?
N6 C5 C4A 111.9(5) . . ?
N6 C5 H5A 109.2 . . ?
C4A C5 H5A 109.2 . . ?
N6 C5 H5B 109.2 . . ?
C4A C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 N6 C5 117.9(5) . . ?
C7 N6 Cu 114.0(4) . . ?
C5 N6 Cu 127.4(4) . . ?
N6 C7 N13 118.0(5) . . ?
N6 C7 C7A 124.9(6) . . ?
N13 C7 C7A 117.2(5) . . ?
N8 C7A C12B 110.4(5) . . ?
N8 C7A C7 121.9(5) . . ?
C12B C7A C7 127.7(6) . . ?
C8A N8 C7A 109.3(5) . . ?
C8A N8 H8 125.3 . . ?
C7A N8 H8 125.3 . . ?
N8 C8A C9 129.3(6) . . ?
N8 C8A C12A 108.1(5) . . ?
C9 C8A C12A 122.4(6) . . ?
C10 C9 C8A 117.6(6) . . ?
C10 C9 H9 121.2 . . ?
C8A C9 H9 121.2 . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 122.7(6) . . ?
C12 C11 Br 119.4(5) . . ?
C10 C11 Br 117.8(5) . . ?
C11 C12 C12A 117.6(6) . . ?
C11 C12 H12 121.2 . . ?
C12A C12 H12 121.2 . . ?
C12 C12A C8A 118.8(5) . . ?
C12 C12A C12B 134.3(6) . . ?
C8A C12A C12B 106.5(5) . . ?
C7A C12B C12A 105.5(5) . . ?
C7A C12B C12C 125.9(5) . . ?
C12A C12B C12C 128.5(6) . . ?
C1 C12C C4A 119.0(6) . . ?
C1 C12C C12B 121.4(6) . . ?
C4A C12C C12B 119.6(6) . . ?
N14 N13 C7 113.3(5) . . ?
N14 N13 H13 123.3 . . ?
C7 N13 H13 123.3 . . ?
C15 N14 N13 125.4(5) . . ?
C15 N14 Cu 119.5(4) . . ?
N13 N14 Cu 115.0(4) . . ?
N14 C15 C16 113.9(5) . . ?
N14 C15 H15 123.1 . . ?
C16 C15 H15 123.1 . . ?
N17 C16 C21 122.9(6) . . ?
N17 C16 C15 113.9(5) . . ?
C21 C16 C15 123.3(6) . . ?
C18 N17 C16 118.6(5) . . ?
C18 N17 Cu 126.9(4) . . ?
C16 N17 Cu 112.6(4) . . ?
N17 C18 C19 121.0(6) . . ?
N17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 118.0(6) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C16 C21 C20 118.7(6) . . ?
C16 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C22 O1 H1A 110.4 . . ?
O1 C22 H22A 109.2 . . ?
O1 C22 H22B 108.8 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 110.4 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 O2 H200 109.7 . . ?
O2 C23 H23A 109.3 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.7 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12C C1 C2 C3 1.6(10) . . . . ?
C1 C2 C3 C4 -0.9(11) . . . . ?
C2 C3 C4 C4A -0.1(11) . . . . ?
C3 C4 C4A C12C 0.5(10) . . . . ?
C3 C4 C4A C5 -177.9(6) . . . . ?
C4 C4A C5 N6 -111.6(7) . . . . ?
C12C C4A C5 N6 70.0(7) . . . . ?
C4A C5 N6 C7 -73.2(7) . . . . ?
C4A C5 N6 Cu 116.7(5) . . . . ?
C5 N6 C7 N13 -170.0(5) . . . . ?
Cu N6 C7 N13 1.4(7) . . . . ?
C5 N6 C7 C7A 10.0(9) . . . . ?
Cu N6 C7 C7A -178.6(5) . . . . ?
N6 C7 C7A N8 -150.2(6) . . . . ?
N13 C7 C7A N8 29.8(9) . . . . ?
N6 C7 C7A C12B 29.3(10) . . . . ?
N13 C7 C7A C12B -150.7(6) . . . . ?
C12B C7A N8 C8A -3.3(7) . . . . ?
C7 C7A N8 C8A 176.2(6) . . . . ?
C7A N8 C8A C9 -171.3(6) . . . . ?
C7A N8 C8A C12A 3.9(7) . . . . ?
N8 C8A C9 C10 176.3(6) . . . . ?
C12A C8A C9 C10 1.7(10) . . . . ?
C8A C9 C10 C11 -1.5(10) . . . . ?
C9 C10 C11 C12 0.7(11) . . . . ?
C9 C10 C11 Br -176.4(5) . . . . ?
C10 C11 C12 C12A 0.1(10) . . . . ?
Br C11 C12 C12A 177.1(5) . . . . ?
C11 C12 C12A C8A 0.1(9) . . . . ?
C11 C12 C12A C12B -171.3(7) . . . . ?
N8 C8A C12A C12 -176.6(6) . . . . ?
C9 C8A C12A C12 -1.0(10) . . . . ?
N8 C8A C12A C12B -3.0(7) . . . . ?
C9 C8A C12A C12B 172.6(6) . . . . ?
N8 C7A C12B C12A 1.3(7) . . . . ?
C7 C7A C12B C12A -178.2(6) . . . . ?
N8 C7A C12B C12C -175.5(6) . . . . ?
C7 C7A C12B C12C 5.0(11) . . . . ?
C12 C12A C12B C7A 173.1(7) . . . . ?
C8A C12A C12B C7A 1.0(7) . . . . ?
C12 C12A C12B C12C -10.1(12) . . . . ?
C8A C12A C12B C12C 177.8(6) . . . . ?
C2 C1 C12C C4A -1.2(10) . . . . ?
C2 C1 C12C C12B -179.7(6) . . . . ?
C4 C4A C12C C1 0.2(9) . . . . ?
C5 C4A C12C C1 178.6(6) . . . . ?
C4 C4A C12C C12B 178.7(6) . . . . ?
C5 C4A C12C C12B -2.9(9) . . . . ?
C7A C12B C12C C1 141.6(7) . . . . ?
C12A C12B C12C C1 -34.5(10) . . . . ?
C7A C12B C12C C4A -36.9(10) . . . . ?
C12A C12B C12C C4A 147.0(7) . . . . ?
N6 C7 N13 N14 -0.8(8) . . . . ?
C7A C7 N13 N14 179.2(5) . . . . ?
C7 N13 N14 C15 -178.0(5) . . . . ?
C7 N13 N14 Cu -0.2(6) . . . . ?
N13 N14 C15 C16 179.3(5) . . . . ?
Cu N14 C15 C16 1.6(7) . . . . ?
N14 C15 C16 N17 -9.9(8) . . . . ?
N14 C15 C16 C21 168.6(6) . . . . ?
C21 C16 N17 C18 0.0(9) . . . . ?
C15 C16 N17 C18 178.5(5) . . . . ?
C21 C16 N17 Cu -165.6(5) . . . . ?
C15 C16 N17 Cu 13.0(6) . . . . ?
C16 N17 C18 C19 0.0(9) . . . . ?
Cu N17 C18 C19 163.2(5) . . . . ?
N17 C18 C19 C20 -0.5(10) . . . . ?
C18 C19 C20 C21 1.0(10) . . . . ?
N17 C16 C21 C20 0.6(9) . . . . ?
C15 C16 C21 C20 -177.9(6) . . . . ?
C19 C20 C21 C16 -1.1(9) . . . . ?

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
C5 H5A Cl1 0.99 2.90 3.459(6) 116.8 .
N8 H8 Cl2 0.88 2.28 3.109(5) 156.1 6_566
C12 H12 Br 0.95 3.07 4.005(6) 169.2 2
N13 H13 Cl2 0.88 2.36 3.092(5) 141.2 4_545
C15 H15 Cl2 0.95 2.83 3.491(6) 127.6 4_545
C18 H18 Cl1 0.95 2.98 3.505(7) 115.9 .
C18 H18 Cl2 0.95 2.95 3.731(7) 140.6 6_565

_refine_diff_density_max         1.551
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.164

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_feba5L7
_database_code_depnum_ccdc_archive 'CCDC 1903187'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H19 Cl2 Cu N5, 1.2(C3 H7 N O), 0.25(H2 O)'
_chemical_formula_sum            'C26.60 H27.90 Cl2 Cu N6.20 O1.45'
_chemical_formula_weight         592.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.7602(13)
_cell_length_b                   13.4027(15)
_cell_length_c                   20.685(2)
_cell_angle_alpha                98.235(4)
_cell_angle_beta                 92.013(5)
_cell_angle_gamma                93.367(4)
_cell_volume                     2670.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1840
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      22.43

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.053
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4864
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31392
_diffrn_reflns_av_unetI/netI     0.2673
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         30.177
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15645
_reflns_number_gt                6402
_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 v8.38A'
_computing_data_reduction        'Bruker SAINT v8.38A'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15645
_refine_ls_number_parameters     721
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.2119
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.002
_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 0.81656(6) 0.44451(5) 1.06951(3) 0.01790(16) Uani 1 1 d . . . . .
Cl1 Cl 0.96267(12) 0.36162(10) 1.12544(6) 0.0228(3) Uani 1 1 d . . . . .
Cl2 Cl 0.65575(13) 0.50805(10) 1.15210(6) 0.0259(3) Uani 1 1 d . . . . .
N6 N 0.6895(4) 0.3299(3) 1.02974(19) 0.0176(10) Uani 1 1 d . . . . .
N14 N 0.7399(4) 0.4978(3) 0.99283(19) 0.0177(10) Uani 1 1 d . . . . .
C11 C 0.2921(5) 0.0227(4) 0.7944(2) 0.0256(13) Uani 1 1 d . . . . .
H11 H 0.2627 -0.0406 0.7721 0.031 Uiso 1 1 calc R U . . .
C12C C 0.6400(5) 0.1072(4) 0.9596(2) 0.0178(12) Uani 1 1 d . . . . .
C21 C 0.9359(5) 0.7352(4) 1.0326(2) 0.0194(12) Uani 1 1 d . . . . .
H21 H 0.9018 0.7757 1.0036 0.023 Uiso 1 1 calc R U . . .
N8 N 0.4364(4) 0.2956(3) 0.89443(19) 0.0184(10) Uani 1 1 d . . . . .
H8 H 0.4153 0.3564 0.8922 0.022 Uiso 1 1 calc R U . . .
C12A C 0.4404(5) 0.1257(4) 0.8756(2) 0.0181(11) Uani 1 1 d . . . . .
C1 C 0.6832(5) 0.0152(4) 0.9292(2) 0.0197(12) Uani 1 1 d . . . . .
H1 H 0.6493 -0.0105 0.8871 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6475(5) 0.2411(4) 1.0600(2) 0.0182(11) Uani 1 1 d . . . . .
H5A H 0.5482 0.2359 1.0616 0.022 Uiso 1 1 calc R U . . .
H5B H 0.6855 0.2497 1.1045 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2719(5) 0.2034(4) 0.8093(2) 0.0216(12) Uani 1 1 d . . . . .
H9 H 0.2315 0.2603 0.7986 0.026 Uiso 1 1 calc R U . . .
C16 C 0.8805(5) 0.6381(4) 1.0313(2) 0.0178(12) Uani 1 1 d . . . . .
N13 N 0.6455(4) 0.4346(3) 0.95415(19) 0.0176(10) Uani 1 1 d . . . . .
H13 H 0.6024 0.4507 0.9206 0.021 Uiso 1 1 calc R U . . .
C2 C 0.7753(5) -0.0382(4) 0.9605(2) 0.0233(13) Uani 1 1 d . . . . .
H2 H 0.8012 -0.0998 0.9395 0.028 Uiso 1 1 calc R U . . .
C12B C 0.5418(5) 0.1635(4) 0.9266(2) 0.0179(11) Uani 1 1 d . . . . .
N17 N 0.9284(4) 0.5784(3) 1.07407(19) 0.0176(10) Uani 1 1 d . . . . .
C7A C 0.5357(5) 0.2680(4) 0.9360(2) 0.0175(11) Uani 1 1 d . . . . .
C4A C 0.6947(5) 0.1444(4) 1.0229(2) 0.0160(11) Uani 1 1 d . . . . .
C12 C 0.3957(5) 0.0302(4) 0.8423(2) 0.0222(12) Uani 1 1 d . . . . .
H12 H 0.4353 -0.0275 0.8524 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6277(5) 0.3422(4) 0.9751(2) 0.0177(11) Uani 1 1 d . . . . .
C22 C 0.7037(5) 0.6438(4) 0.9353(2) 0.0206(12) Uani 1 1 d . . . . .
H22A H 0.7631 0.6475 0.8996 0.031 Uiso 1 1 calc R U . . .
H22B H 0.6868 0.7109 0.9553 0.031 Uiso 1 1 calc R U . . .
H22C H 0.6182 0.6083 0.9193 0.031 Uiso 1 1 calc R U . . .
C18 C 1.0310(5) 0.6144(4) 1.1160(2) 0.0214(12) Uani 1 1 d . . . . .
H18 H 1.0647 0.5728 1.1443 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2301(5) 0.1079(4) 0.7783(2) 0.0249(13) Uani 1 1 d . . . . .
H10 H 0.1596 0.1001 0.7462 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7901(5) 0.0923(4) 1.0529(2) 0.0203(12) Uani 1 1 d . . . . .
H4 H 0.8290 0.1195 1.0938 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7704(5) 0.5890(4) 0.9846(2) 0.0171(11) Uani 1 1 d . . . . .
C3 C 0.8293(5) -0.0015(4) 1.0222(3) 0.0268(14) Uani 1 1 d . . . . .
H3 H 0.8905 -0.0382 1.0433 0.032 Uiso 1 1 calc R U . . .
C8A C 0.3774(5) 0.2111(4) 0.8575(2) 0.0216(12) Uani 1 1 d . . . . .
C19 C 1.0902(5) 0.7115(4) 1.1193(2) 0.0221(12) Uani 1 1 d . . . . .
H19 H 1.1614 0.7348 1.1497 0.026 Uiso 1 1 calc R U . . .
C20 C 1.0425(5) 0.7726(4) 1.0771(2) 0.0250(13) Uani 1 1 d . . . . .
H20 H 1.0808 0.8380 1.0782 0.030 Uiso 1 1 calc R U . . .
Cu2 Cu 0.16898(6) -0.10092(5) 0.42771(3) 0.02108(17) Uani 1 1 d . . . . .
Cl3 Cl 0.01964(14) -0.18399(10) 0.35182(7) 0.0286(3) Uani 1 1 d . . . . .
Cl4 Cl 0.33625(15) -0.22737(12) 0.45111(7) 0.0385(4) Uani 1 1 d . . . . .
N28 N 0.2884(4) -0.0298(3) 0.37072(19) 0.0188(10) Uani 1 1 d . . . . .
N36 N 0.2576(4) 0.0086(3) 0.4919(2) 0.0193(10) Uani 1 1 d . . . . .
N35 N 0.3522(4) 0.0708(3) 0.4672(2) 0.0210(10) Uani 1 1 d . . . . .
H35 H 0.4011 0.1191 0.4907 0.025 Uiso 1 1 calc R U . . .
N30 N 0.5648(4) 0.1659(3) 0.4013(2) 0.0230(11) Uani 1 1 d . . . . .
H30 H 0.5934 0.1633 0.4408 0.028 Uiso 1 1 calc R U . . .
N39 N 0.0680(4) -0.1201(3) 0.5097(2) 0.0223(10) Uani 1 1 d . . . . .
C34A C 0.5449(5) 0.2091(4) 0.2995(2) 0.0196(12) Uani 1 1 d . . . . .
C29A C 0.4497(5) 0.1137(4) 0.3697(2) 0.0199(12) Uani 1 1 d . . . . .
C34B C 0.4340(5) 0.1399(4) 0.3075(2) 0.0199(12) Uani 1 1 d . . . . .
C26 C 0.1249(5) -0.0141(4) 0.2231(2) 0.0228(12) Uani 1 1 d . . . . .
H26 H 0.0815 -0.0781 0.2213 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3601(5) 0.0472(4) 0.4003(2) 0.0192(12) Uani 1 1 d . . . . .
C30A C 0.6256(5) 0.2224(4) 0.3587(3) 0.0213(12) Uani 1 1 d . . . . .
C23 C 0.2530(5) 0.1770(4) 0.2274(2) 0.0261(13) Uani 1 1 d . . . . .
H23 H 0.2959 0.2410 0.2281 0.031 Uiso 1 1 calc R U . . .
C34 C 0.5913(5) 0.2571(4) 0.2486(3) 0.0262(13) Uani 1 1 d . . . . .
H34 H 0.5407 0.2494 0.2090 0.031 Uiso 1 1 calc R U . . .
C38 C 0.1232(5) -0.0619(4) 0.5649(3) 0.0241(13) Uani 1 1 d . . . . .
C34C C 0.3117(5) 0.1076(4) 0.2630(2) 0.0201(12) Uani 1 1 d . . . . .
C24 C 0.1320(6) 0.1504(4) 0.1912(3) 0.0293(14) Uani 1 1 d . . . . .
H24 H 0.0927 0.1970 0.1682 0.035 Uiso 1 1 calc R U . . .
C26A C 0.2474(5) 0.0112(4) 0.2605(2) 0.0199(12) Uani 1 1 d . . . . .
C25 C 0.0685(5) 0.0550(4) 0.1890(2) 0.0268(14) Uani 1 1 d . . . . .
H25 H -0.0130 0.0376 0.1643 0.032 Uiso 1 1 calc R U . . .
C40 C -0.0312(6) -0.1894(4) 0.5154(3) 0.0289(14) Uani 1 1 d . . . . .
H40 H -0.0686 -0.2297 0.4779 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7470(5) 0.2844(4) 0.3681(3) 0.0288(14) Uani 1 1 d . . . . .
H31 H 0.7973 0.2940 0.4078 0.035 Uiso 1 1 calc R U . . .
C37 C 0.2334(5) 0.0126(4) 0.5530(3) 0.0242(13) Uani 1 1 d . . . . .
C33 C 0.7125(6) 0.3165(4) 0.2568(3) 0.0317(14) Uani 1 1 d . . . . .
H33 H 0.7445 0.3479 0.2225 0.038 Uiso 1 1 calc R U . . .
C44 C 0.3083(5) 0.0830(4) 0.6072(2) 0.0316(14) Uani 1 1 d . . . . .
H44A H 0.3918 0.1104 0.5916 0.047 Uiso 1 1 calc R U . . .
H44B H 0.3297 0.0468 0.6427 0.047 Uiso 1 1 calc R U . . .
H44C H 0.2515 0.1370 0.6222 0.047 Uiso 1 1 calc R U . . .
C41 C -0.0813(6) -0.2042(4) 0.5755(3) 0.0330(15) Uani 1 1 d . . . . .
H41 H -0.1513 -0.2532 0.5785 0.040 Uiso 1 1 calc R U . . .
C43 C 0.0784(6) -0.0721(4) 0.6256(3) 0.0306(14) Uani 1 1 d . . . . .
H43 H 0.1170 -0.0311 0.6626 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3069(5) -0.0620(4) 0.3014(2) 0.0215(12) Uani 1 1 d . . . . .
H27A H 0.2619 -0.1287 0.2884 0.026 Uiso 1 1 calc R U . . .
H27B H 0.4040 -0.0662 0.2939 0.026 Uiso 1 1 calc R U . . .
C32 C 0.7883(6) 0.3299(4) 0.3172(3) 0.0327(15) Uani 1 1 d . . . . .
H32 H 0.8691 0.3711 0.3220 0.039 Uiso 1 1 calc R U . . .
C42 C -0.0244(6) -0.1441(4) 0.6306(3) 0.0362(16) Uani 1 1 d . . . . .
H42 H -0.0561 -0.1525 0.6715 0.043 Uiso 1 1 calc R U . . .
O2 O 0.6265(10) 0.7360(8) 0.4763(5) 0.0395(9) Uani 0.5 1 d D U P A -1
N48 N 0.4263(5) 0.5832(4) 0.2737(2) 0.0365(13) Uani 1 1 d . U . . .
C45 C 0.3684(6) 0.5303(4) 0.2201(3) 0.0300(14) Uani 1 1 d D U . . .
H45 H 0.3688 0.4602 0.2158 0.036 Uiso 1 1 calc R U . . .
C47 C 0.4363(10) 0.6918(5) 0.2822(4) 0.085(3) Uani 1 1 d . U . . .
H47A H 0.5313 0.7158 0.2857 0.128 Uiso 1 1 calc R U . . .
H47B H 0.3921 0.7176 0.3213 0.128 Uiso 1 1 calc R U . . .
H47C H 0.3921 0.7146 0.2453 0.128 Uiso 1 1 calc R U . . .
C46 C 0.4912(9) 0.5347(7) 0.3237(3) 0.107(4) Uani 1 1 d . U . . .
H46A H 0.4722 0.4629 0.3139 0.161 Uiso 1 1 calc R U . . .
H46B H 0.4560 0.5590 0.3654 0.161 Uiso 1 1 calc R U . . .
H46C H 0.5887 0.5500 0.3249 0.161 Uiso 1 1 calc R U . . .
N47 N 0.6234(13) 0.5504(8) 0.4825(5) 0.056(3) Uani 0.5 1 d . U P A -1
C48 C 0.5912(13) 0.6481(8) 0.4965(6) 0.038(3) Uani 0.5 1 d D U P A -1
H48 H 0.5273 0.6559 0.5289 0.046 Uiso 0.5 1 calc R U P A -1
O1 O 0.3143(4) 0.5669(3) 0.17542(19) 0.0395(9) Uani 1 1 d D U . . .
N45 N 0.0341(14) 0.4372(8) 0.6577(7) 0.042(3) Uani 0.4 1 d . U P B -2
C52 C 0.1306(15) 0.5546(11) 0.3876(7) 0.050(2) Uani 0.5 1 d . U P C -1
H52A H 0.1730 0.5111 0.4144 0.075 Uiso 0.5 1 calc R U P C -1
H52B H 0.0490 0.5787 0.4075 0.075 Uiso 0.5 1 calc R U P C -1
H52C H 0.1934 0.6110 0.3836 0.075 Uiso 0.5 1 calc R U P C -1
O4 O 0.2086(10) 0.3921(8) 0.5915(5) 0.0395(9) Uani 0.4 1 d D U P B -2
C49 C 0.530(2) 0.4660(10) 0.4826(8) 0.081(5) Uani 0.5 1 d . U P A -1
H49A H 0.4485 0.4872 0.5034 0.122 Uiso 0.5 1 calc R U P A -1
H49B H 0.5719 0.4178 0.5060 0.122 Uiso 0.5 1 calc R U P A -1
H49C H 0.5076 0.4355 0.4384 0.122 Uiso 0.5 1 calc R U P A -1
C50 C 0.7668(17) 0.5371(12) 0.4560(8) 0.090(6) Uani 0.5 1 d . U P A -1
H50A H 0.8089 0.6020 0.4509 0.134 Uiso 0.5 1 calc R U P A -1
H50B H 0.7592 0.4946 0.4144 0.134 Uiso 0.5 1 calc R U P A -1
H50C H 0.8222 0.5066 0.4860 0.134 Uiso 0.5 1 calc R U P A -1
C54 C 0.1543(19) 0.4061(12) 0.6459(8) 0.059(3) Uani 0.4 1 d D U P B -2
H54 H 0.2067 0.3925 0.6816 0.071 Uiso 0.4 1 calc R U P B -2
N46 N 0.0974(10) 0.5030(7) 0.3281(5) 0.036(2) Uani 0.5 1 d . U P C -1
O3 O 0.2337(8) 0.3737(6) 0.3375(4) 0.0395(9) Uani 0.5 1 d D U P C -1
C51 C 0.1512(14) 0.4151(9) 0.3052(6) 0.050(2) Uani 0.5 1 d D U P C -1
H51 H 0.1249 0.3841 0.2631 0.060 Uiso 0.5 1 calc R U P C -1
C56 C -0.052(2) 0.4549(14) 0.6015(10) 0.059(3) Uani 0.4 1 d . U P B -2
H56A H -0.0888 0.5200 0.6106 0.089 Uiso 0.4 1 calc R U P B -2
H56B H -0.1256 0.4036 0.5934 0.089 Uiso 0.4 1 calc R U P B -2
H56C H 0.0028 0.4529 0.5637 0.089 Uiso 0.4 1 calc R U P B -2
C53 C -0.005(2) 0.550(2) 0.2808(12) 0.050(2) Uani 0.5 1 d . U P C -1
H53A H -0.0898 0.5627 0.3020 0.075 Uiso 0.5 1 calc R U P C -1
H53B H -0.0237 0.5040 0.2411 0.075 Uiso 0.5 1 calc R U P C -1
H53C H 0.0357 0.6128 0.2707 0.075 Uiso 0.5 1 calc R U P C -1
C55 C -0.030(3) 0.447(3) 0.7124(16) 0.059(3) Uani 0.4 1 d . U P B -2
H55A H -0.1062 0.3975 0.7092 0.089 Uiso 0.4 1 calc R U P B -2
H55B H -0.0640 0.5136 0.7205 0.089 Uiso 0.4 1 calc R U P B -2
H55C H 0.0318 0.4379 0.7478 0.089 Uiso 0.4 1 calc R U P B -2
O5 O 0.6699(8) 0.7218(7) 0.4947(5) 0.046(3) Uani 0.5 1 d G . P D -2
H510 H 0.7170 0.6741 0.5041 0.070 Uiso 0.5 1 d R U P D -2
H520 H 0.6707 0.7168 0.4533 0.070 Uiso 0.5 1 d R U P D -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
Cu1 N14 1.973(4) . ?
Cu1 N6 1.979(4) . ?
Cu1 N17 2.034(4) . ?
Cu1 Cl1 2.2460(12) . ?
Cu1 Cl2 2.4566(14) . ?
N6 C7 1.298(5) . ?
N6 C5 1.466(6) . ?
N14 C15 1.277(6) . ?
N14 N13 1.368(5) . ?
C11 C12 1.380(6) . ?
C11 C10 1.399(7) . ?
C11 H11 0.9300 . ?
C12C C1 1.398(6) . ?
C12C C4A 1.407(6) . ?
C12C C12B 1.464(6) . ?
C21 C16 1.376(7) . ?
C21 C20 1.386(6) . ?
C21 H21 0.9300 . ?
N8 C8A 1.358(6) . ?
N8 C7A 1.375(5) . ?
N8 H8 0.8600 . ?
C12A C12 1.402(7) . ?
C12A C8A 1.420(6) . ?
C12A C12B 1.437(6) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9300 . ?
C5 C4A 1.513(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C9 C10 1.378(7) . ?
C9 C8A 1.396(6) . ?
C9 H9 0.9300 . ?
C16 N17 1.364(6) . ?
C16 C15 1.476(6) . ?
N13 C7 1.374(6) . ?
N13 H13 0.8600 . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C12B C7A 1.391(6) . ?
N17 C18 1.323(6) . ?
C7A C7 1.436(6) . ?
C4A C4 1.378(6) . ?
C12 H12 0.9300 . ?
C22 C15 1.493(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 C19 1.383(7) . ?
C18 H18 0.9300 . ?
C10 H10 0.9300 . ?
C4 C3 1.405(6) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C19 C20 1.368(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
Cu2 N36 1.969(4) . ?
Cu2 N28 1.986(5) . ?
Cu2 N39 2.031(4) . ?
Cu2 Cl3 2.2309(14) . ?
Cu2 Cl4 2.5054(13) . ?
N28 C29 1.279(6) . ?
N28 C27 1.457(6) . ?
N36 C37 1.288(6) . ?
N36 N35 1.370(6) . ?
N35 C29 1.380(6) . ?
N35 H35 0.8600 . ?
N30 C30A 1.370(7) . ?
N30 C29A 1.379(6) . ?
N30 H30 0.8600 . ?
N39 C40 1.322(7) . ?
N39 C38 1.363(6) . ?
C34A C34 1.387(7) . ?
C34A C34B 1.413(7) . ?
C34A C30A 1.416(6) . ?
C29A C34B 1.387(7) . ?
C29A C29 1.439(7) . ?
C34B C34C 1.485(6) . ?
C26 C25 1.370(7) . ?
C26 C26A 1.399(6) . ?
C26 H26 0.9300 . ?
C30A C31 1.398(7) . ?
C23 C24 1.375(7) . ?
C23 C34C 1.403(6) . ?
C23 H23 0.9300 . ?
C34 C33 1.378(8) . ?
C34 H34 0.9300 . ?
C38 C43 1.366(7) . ?
C38 C37 1.475(8) . ?
C34C C26A 1.396(7) . ?
C24 C25 1.382(7) . ?
C24 H24 0.9300 . ?
C26A C27 1.511(6) . ?
C25 H25 0.9300 . ?
C40 C41 1.388(8) . ?
C40 H40 0.9300 . ?
C31 C32 1.352(8) . ?
C31 H31 0.9300 . ?
C37 C44 1.497(7) . ?
C33 C32 1.412(7) . ?
C33 H33 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C41 C42 1.376(8) . ?
C41 H41 0.9300 . ?
C43 C42 1.368(8) . ?
C43 H43 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C32 H32 0.9300 . ?
C42 H42 0.9300 . ?
O2 C48 1.336(13) . ?
N48 C45 1.318(6) . ?
N48 C47 1.439(8) . ?
N48 C46 1.444(7) . ?
C45 O1 1.224(6) . ?
C45 H45 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
N47 C48 1.357(14) . ?
N47 C49 1.41(2) . ?
N47 C50 1.53(2) . ?
C48 H48 0.9300 . ?
N45 C54 1.288(19) . ?
N45 C55 1.31(3) . ?
N45 C56 1.46(2) . ?
C52 N46 1.342(15) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O4 C54 1.255(13) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C54 H54 0.9300 . ?
N46 C51 1.349(14) . ?
N46 C53 1.60(2) . ?
O3 C51 1.235(11) . ?
C51 H51 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
O5 H510 0.8500 . ?
O5 H520 0.8501 . ?

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
N14 Cu1 N6 78.72(17) . . ?
N14 Cu1 N17 78.33(16) . . ?
N6 Cu1 N17 156.50(16) . . ?
N14 Cu1 Cl1 156.59(12) . . ?
N6 Cu1 Cl1 99.72(11) . . ?
N17 Cu1 Cl1 99.31(11) . . ?
N14 Cu1 Cl2 100.07(12) . . ?
N6 Cu1 Cl2 94.03(12) . . ?
N17 Cu1 Cl2 94.87(11) . . ?
Cl1 Cu1 Cl2 103.34(5) . . ?
C7 N6 C5 118.3(4) . . ?
C7 N6 Cu1 115.0(4) . . ?
C5 N6 Cu1 126.1(3) . . ?
C15 N14 N13 123.8(4) . . ?
C15 N14 Cu1 120.2(3) . . ?
N13 N14 Cu1 115.7(3) . . ?
C12 C11 C10 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C1 C12C C4A 117.9(4) . . ?
C1 C12C C12B 121.1(4) . . ?
C4A C12C C12B 121.0(4) . . ?
C16 C21 C20 119.9(5) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C8A N8 C7A 108.8(4) . . ?
C8A N8 H8 125.6 . . ?
C7A N8 H8 125.6 . . ?
C12 C12A C8A 117.9(4) . . ?
C12 C12A C12B 135.5(4) . . ?
C8A C12A C12B 106.5(4) . . ?
C2 C1 C12C 121.1(4) . . ?
C2 C1 H1 119.5 . . ?
C12C C1 H1 119.5 . . ?
N6 C5 C4A 112.2(4) . . ?
N6 C5 H5A 109.2 . . ?
C4A C5 H5A 109.2 . . ?
N6 C5 H5B 109.2 . . ?
C4A C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C10 C9 C8A 117.3(5) . . ?
C10 C9 H9 121.4 . . ?
C8A C9 H9 121.4 . . ?
N17 C16 C21 120.5(4) . . ?
N17 C16 C15 114.7(5) . . ?
C21 C16 C15 124.7(4) . . ?
N14 N13 C7 112.1(4) . . ?
N14 N13 H13 123.9 . . ?
C7 N13 H13 123.9 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C7A C12B C12A 105.9(4) . . ?
C7A C12B C12C 125.5(4) . . ?
C12A C12B C12C 128.4(4) . . ?
C18 N17 C16 119.1(5) . . ?
C18 N17 Cu1 127.5(4) . . ?
C16 N17 Cu1 113.2(3) . . ?
N8 C7A C12B 110.0(4) . . ?
N8 C7A C7 121.3(4) . . ?
C12B C7A C7 128.1(4) . . ?
C4 C4A C12C 120.6(4) . . ?
C4 C4A C5 118.7(4) . . ?
C12C C4A C5 120.7(4) . . ?
C11 C12 C12A 119.1(5) . . ?
C11 C12 H12 120.4 . . ?
C12A C12 H12 120.4 . . ?
N6 C7 N13 118.1(4) . . ?
N6 C7 C7A 125.1(5) . . ?
N13 C7 C7A 116.7(4) . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N17 C18 C19 122.6(5) . . ?
N17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C4A C4 C3 120.6(5) . . ?
C4A C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N14 C15 C16 112.3(4) . . ?
N14 C15 C22 125.7(4) . . ?
C16 C15 C22 122.0(5) . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
N8 C8A C9 128.4(5) . . ?
N8 C8A C12A 108.7(4) . . ?
C9 C8A C12A 122.9(5) . . ?
C20 C19 C18 119.0(5) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 118.8(5) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
N36 Cu2 N28 79.09(17) . . ?
N36 Cu2 N39 78.36(18) . . ?
N28 Cu2 N39 156.71(17) . . ?
N36 Cu2 Cl3 160.48(11) . . ?
N28 Cu2 Cl3 99.36(12) . . ?
N39 Cu2 Cl3 99.91(13) . . ?
N36 Cu2 Cl4 94.13(11) . . ?
N28 Cu2 Cl4 96.51(11) . . ?
N39 Cu2 Cl4 90.88(11) . . ?
Cl3 Cu2 Cl4 105.35(5) . . ?
C29 N28 C27 119.2(5) . . ?
C29 N28 Cu2 114.7(3) . . ?
C27 N28 Cu2 125.9(3) . . ?
C37 N36 N35 124.7(5) . . ?
C37 N36 Cu2 120.0(4) . . ?
N35 N36 Cu2 115.1(3) . . ?
N36 N35 C29 112.3(4) . . ?
N36 N35 H35 123.9 . . ?
C29 N35 H35 123.9 . . ?
C30A N30 C29A 108.0(4) . . ?
C30A N30 H30 126.0 . . ?
C29A N30 H30 126.0 . . ?
C40 N39 C38 118.6(5) . . ?
C40 N39 Cu2 127.0(4) . . ?
C38 N39 Cu2 113.8(4) . . ?
C34 C34A C34B 135.3(5) . . ?
C34 C34A C30A 118.2(5) . . ?
C34B C34A C30A 106.3(5) . . ?
N30 C29A C34B 109.4(5) . . ?
N30 C29A C29 123.0(5) . . ?
C34B C29A C29 127.6(5) . . ?
C29A C34B C34A 107.3(4) . . ?
C29A C34B C34C 123.7(5) . . ?
C34A C34B C34C 128.6(5) . . ?
C25 C26 C26A 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C26A C26 H26 119.8 . . ?
N28 C29 N35 118.7(5) . . ?
N28 C29 C29A 125.4(5) . . ?
N35 C29 C29A 115.9(5) . . ?
N30 C30A C31 128.6(5) . . ?
N30 C30A C34A 108.9(5) . . ?
C31 C30A C34A 122.5(5) . . ?
C24 C23 C34C 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C34C C23 H23 120.0 . . ?
C33 C34 C34A 119.7(5) . . ?
C33 C34 H34 120.1 . . ?
C34A C34 H34 120.1 . . ?
N39 C38 C43 122.2(6) . . ?
N39 C38 C37 114.2(5) . . ?
C43 C38 C37 123.7(5) . . ?
C26A C34C C23 119.4(5) . . ?
C26A C34C C34B 120.5(4) . . ?
C23 C34C C34B 119.8(5) . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C34C C26A C26 119.4(5) . . ?
C34C C26A C27 119.5(4) . . ?
C26 C26A C27 121.1(5) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N39 C40 C41 122.3(5) . . ?
N39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C32 C31 C30A 117.2(5) . . ?
C32 C31 H31 121.4 . . ?
C30A C31 H31 121.4 . . ?
N36 C37 C38 112.6(5) . . ?
N36 C37 C44 124.9(5) . . ?
C38 C37 C44 122.5(5) . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C41 C40 118.1(6) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
C38 C43 C42 118.5(6) . . ?
C38 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
N28 C27 C26A 110.8(4) . . ?
N28 C27 H27A 109.5 . . ?
C26A C27 H27A 109.5 . . ?
N28 C27 H27B 109.5 . . ?
C26A C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C31 C32 C33 122.0(6) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C43 C42 C41 120.4(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C45 N48 C47 120.9(5) . . ?
C45 N48 C46 121.4(6) . . ?
C47 N48 C46 117.5(6) . . ?
O1 C45 N48 124.6(5) . . ?
O1 C45 H45 117.7 . . ?
N48 C45 H45 117.7 . . ?
N48 C47 H47A 109.5 . . ?
N48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N48 C46 H46A 109.5 . . ?
N48 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N48 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 N47 C49 124.8(15) . . ?
C48 N47 C50 114.1(13) . . ?
C49 N47 C50 120.4(13) . . ?
O2 C48 N47 137.2(14) . . ?
O2 C48 H48 111.4 . . ?
N47 C48 H48 111.4 . . ?
C54 N45 C55 130(2) . . ?
C54 N45 C56 117.0(15) . . ?
C55 N45 C56 113.1(17) . . ?
N46 C52 H52A 109.5 . . ?
N46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N47 C49 H49A 109.5 . . ?
N47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N47 C50 H50A 109.5 . . ?
N47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O4 C54 N45 127.2(18) . . ?
O4 C54 H54 116.4 . . ?
N45 C54 H54 116.4 . . ?
C52 N46 C51 123.2(12) . . ?
C52 N46 C53 118.5(12) . . ?
C51 N46 C53 118.3(12) . . ?
O3 C51 N46 123.1(12) . . ?
O3 C51 H51 118.5 . . ?
N46 C51 H51 118.5 . . ?
N45 C56 H56A 109.5 . . ?
N45 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N45 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N46 C53 H53A 109.5 . . ?
N46 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N46 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N45 C55 H55A 109.5 . . ?
N45 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N45 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H510 O5 H520 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4A C12C C1 C2 0.8(8) . . . . ?
C12B C12C C1 C2 -179.7(5) . . . . ?
C7 N6 C5 C4A 72.3(5) . . . . ?
Cu1 N6 C5 C4A -116.2(4) . . . . ?
C20 C21 C16 N17 0.9(7) . . . . ?
C20 C21 C16 C15 -177.7(4) . . . . ?
C15 N14 N13 C7 -177.4(4) . . . . ?
Cu1 N14 N13 C7 -3.2(5) . . . . ?
C12C C1 C2 C3 -1.1(9) . . . . ?
C12 C12A C12B C7A 178.6(6) . . . . ?
C8A C12A C12B C7A -0.5(5) . . . . ?
C12 C12A C12B C12C 2.7(10) . . . . ?
C8A C12A C12B C12C -176.4(5) . . . . ?
C1 C12C C12B C7A -150.1(5) . . . . ?
C4A C12C C12B C7A 29.5(8) . . . . ?
C1 C12C C12B C12A 25.1(8) . . . . ?
C4A C12C C12B C12A -155.4(5) . . . . ?
C21 C16 N17 C18 -1.5(7) . . . . ?
C15 C16 N17 C18 177.2(4) . . . . ?
C21 C16 N17 Cu1 173.5(3) . . . . ?
C15 C16 N17 Cu1 -7.8(5) . . . . ?
C8A N8 C7A C12B -0.3(6) . . . . ?
C8A N8 C7A C7 171.9(5) . . . . ?
C12A C12B C7A N8 0.5(5) . . . . ?
C12C C12B C7A N8 176.5(5) . . . . ?
C12A C12B C7A C7 -171.0(5) . . . . ?
C12C C12B C7A C7 5.1(8) . . . . ?
C1 C12C C4A C4 1.5(8) . . . . ?
C12B C12C C4A C4 -178.1(5) . . . . ?
C1 C12C C4A C5 -177.2(5) . . . . ?
C12B C12C C4A C5 3.3(8) . . . . ?
N6 C5 C4A C4 114.3(5) . . . . ?
N6 C5 C4A C12C -67.1(6) . . . . ?
C10 C11 C12 C12A -0.3(8) . . . . ?
C8A C12A C12 C11 -0.8(7) . . . . ?
C12B C12A C12 C11 -179.9(6) . . . . ?
C5 N6 C7 N13 166.4(4) . . . . ?
Cu1 N6 C7 N13 -6.1(5) . . . . ?
C5 N6 C7 C7A -10.3(7) . . . . ?
Cu1 N6 C7 C7A 177.2(4) . . . . ?
N14 N13 C7 N6 6.0(6) . . . . ?
N14 N13 C7 C7A -177.0(4) . . . . ?
N8 C7A C7 N6 155.0(5) . . . . ?
C12B C7A C7 N6 -34.4(8) . . . . ?
N8 C7A C7 N13 -21.8(7) . . . . ?
C12B C7A C7 N13 148.8(5) . . . . ?
C16 N17 C18 C19 1.5(7) . . . . ?
Cu1 N17 C18 C19 -172.7(4) . . . . ?
C8A C9 C10 C11 -0.5(8) . . . . ?
C12 C11 C10 C9 1.0(8) . . . . ?
C12C C4A C4 C3 -3.4(8) . . . . ?
C5 C4A C4 C3 175.3(5) . . . . ?
N13 N14 C15 C16 -177.1(4) . . . . ?
Cu1 N14 C15 C16 9.0(5) . . . . ?
N13 N14 C15 C22 4.2(7) . . . . ?
Cu1 N14 C15 C22 -169.8(4) . . . . ?
N17 C16 C15 N14 -0.2(6) . . . . ?
C21 C16 C15 N14 178.4(4) . . . . ?
N17 C16 C15 C22 178.5(4) . . . . ?
C21 C16 C15 C22 -2.8(7) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C4A C4 C3 C2 3.0(8) . . . . ?
C7A N8 C8A C9 179.6(5) . . . . ?
C7A N8 C8A C12A -0.1(6) . . . . ?
C10 C9 C8A N8 179.7(5) . . . . ?
C10 C9 C8A C12A -0.7(8) . . . . ?
C12 C12A C8A N8 -178.9(4) . . . . ?
C12B C12A C8A N8 0.4(6) . . . . ?
C12 C12A C8A C9 1.3(8) . . . . ?
C12B C12A C8A C9 -179.4(5) . . . . ?
N17 C18 C19 C20 -0.9(8) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C16 C21 C20 C19 -0.2(7) . . . . ?
C37 N36 N35 C29 177.8(4) . . . . ?
Cu2 N36 N35 C29 3.7(5) . . . . ?
C30A N30 C29A C34B -2.2(5) . . . . ?
C30A N30 C29A C29 -179.4(4) . . . . ?
N30 C29A C34B C34A 1.4(5) . . . . ?
C29 C29A C34B C34A 178.4(5) . . . . ?
N30 C29A C34B C34C -172.3(4) . . . . ?
C29 C29A C34B C34C 4.7(8) . . . . ?
C34 C34A C34B C29A 175.4(5) . . . . ?
C30A C34A C34B C29A 0.0(5) . . . . ?
C34 C34A C34B C34C -11.4(9) . . . . ?
C30A C34A C34B C34C 173.2(4) . . . . ?
C27 N28 C29 N35 -173.3(4) . . . . ?
Cu2 N28 C29 N35 2.3(5) . . . . ?
C27 N28 C29 C29A 7.2(7) . . . . ?
Cu2 N28 C29 C29A -177.2(3) . . . . ?
N36 N35 C29 N28 -4.0(6) . . . . ?
N36 N35 C29 C29A 175.6(4) . . . . ?
N30 C29A C29 N28 -151.2(4) . . . . ?
C34B C29A C29 N28 32.1(8) . . . . ?
N30 C29A C29 N35 29.2(6) . . . . ?
C34B C29A C29 N35 -147.4(5) . . . . ?
C29A N30 C30A C31 -177.5(5) . . . . ?
C29A N30 C30A C34A 2.2(5) . . . . ?
C34 C34A C30A N30 -177.6(4) . . . . ?
C34B C34A C30A N30 -1.3(5) . . . . ?
C34 C34A C30A C31 2.0(7) . . . . ?
C34B C34A C30A C31 178.3(4) . . . . ?
C34B C34A C34 C33 -175.4(5) . . . . ?
C30A C34A C34 C33 -0.4(7) . . . . ?
C40 N39 C38 C43 -0.8(7) . . . . ?
Cu2 N39 C38 C43 -172.9(4) . . . . ?
C40 N39 C38 C37 179.7(4) . . . . ?
Cu2 N39 C38 C37 7.6(5) . . . . ?
C24 C23 C34C C26A 1.1(7) . . . . ?
C24 C23 C34C C34B -173.5(5) . . . . ?
C29A C34B C34C C26A -37.6(7) . . . . ?
C34A C34B C34C C26A 150.2(5) . . . . ?
C29A C34B C34C C23 136.9(5) . . . . ?
C34A C34B C34C C23 -35.3(7) . . . . ?
C34C C23 C24 C25 -0.9(8) . . . . ?
C23 C34C C26A C26 -0.6(7) . . . . ?
C34B C34C C26A C26 173.9(4) . . . . ?
C23 C34C C26A C27 -177.1(4) . . . . ?
C34B C34C C26A C27 -2.6(7) . . . . ?
C25 C26 C26A C34C 0.1(7) . . . . ?
C25 C26 C26A C27 176.5(4) . . . . ?
C26A C26 C25 C24 0.0(7) . . . . ?
C23 C24 C25 C26 0.4(8) . . . . ?
C38 N39 C40 C41 0.5(7) . . . . ?
Cu2 N39 C40 C41 171.5(3) . . . . ?
N30 C30A C31 C32 177.6(5) . . . . ?
C34A C30A C31 C32 -2.0(8) . . . . ?
N35 N36 C37 C38 178.3(4) . . . . ?
Cu2 N36 C37 C38 -7.8(5) . . . . ?
N35 N36 C37 C44 -2.7(7) . . . . ?
Cu2 N36 C37 C44 171.2(3) . . . . ?
N39 C38 C37 N36 -0.3(6) . . . . ?
C43 C38 C37 N36 -179.8(4) . . . . ?
N39 C38 C37 C44 -179.3(4) . . . . ?
C43 C38 C37 C44 1.2(7) . . . . ?
C34A C34 C33 C32 -1.0(8) . . . . ?
N39 C40 C41 C42 -0.2(7) . . . . ?
N39 C38 C43 C42 0.7(7) . . . . ?
C37 C38 C43 C42 -179.9(4) . . . . ?
C29 N28 C27 C26A -71.8(5) . . . . ?
Cu2 N28 C27 C26A 113.0(4) . . . . ?
C34C C26A C27 N28 69.8(6) . . . . ?
C26 C26A C27 N28 -106.7(5) . . . . ?
C30A C31 C32 C33 0.4(8) . . . . ?
C34 C33 C32 C31 1.1(8) . . . . ?
C38 C43 C42 C41 -0.3(8) . . . . ?
C40 C41 C42 C43 0.1(7) . . . . ?
C47 N48 C45 O1 -3.4(9) . . . . ?
C46 N48 C45 O1 -178.5(6) . . . . ?
C49 N47 C48 O2 -144.4(16) . . . . ?
C50 N47 C48 O2 27(2) . . . . ?
C55 N45 C54 O4 175(2) . . . . ?
C56 N45 C54 O4 2(3) . . . . ?
C52 N46 C51 O3 1(2) . . . . ?
C53 N46 C51 O3 178.4(15) . . . . ?

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
N8 H8 Cl2 0.86 2.28 3.099(4) 159.2 2_667
N13 H13 O1 0.86 2.16 2.720(6) 122.5 2_666
C22 H22A Cl1 0.96 2.75 3.532(5) 139.1 2_767
C18 H18 Cl1 0.93 2.91 3.449(5) 118.1 .
C18 H18 O1 0.93 2.51 3.124(6) 124.1 1_656
N35 H35 O2 0.86 2.00 2.676(11) 134.7 2_666
N35 H35 O5 0.86 2.26 2.801(10) 120.7 2_666
N30 H30 Cl4 0.86 2.34 3.149(4) 156.4 2_656
C40 H40 Cl3 0.93 2.91 3.448(6) 118.1 .
C44 H44A O2 0.96 2.66 3.221(12) 117.4 2_666
C44 H44C Cl3 0.96 2.81 3.628(5) 143.9 2_556
C41 H41 O3 0.93 2.65 3.401(11) 138.4 2_556
C41 H41 O5 0.93 2.39 2.938(10) 117.5 1_445
C27 H27A Cl3 0.97 2.85 3.431(6) 118.9 .
C47 H47B Cl4 0.96 2.76 3.689(8) 162.5 1_565
C46 H46C O4 0.96 2.59 3.381(13) 140.1 2_666
C52 H52C Cl4 0.96 2.69 3.510(14) 143.9 1_565
C53 H53B Cl1 0.96 2.83 3.78(2) 171.7 1_454

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.132

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_feba525
_database_code_depnum_ccdc_archive 'CCDC 1903188'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H18 Cl Cu N5, C3 H7 N O'
_chemical_formula_sum            'C26 H25 Cl Cu N6 O'
_chemical_formula_weight         536.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3347(4)
_cell_length_b                   23.4454(7)
_cell_length_c                   11.0757(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.7313(12)
_cell_angle_gamma                90
_cell_volume                     2375.41(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3981
_cell_measurement_theta_min      2.252
_cell_measurement_theta_max      29.293

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.065
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21942
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         30.039
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6886
_reflns_number_gt                4182
_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 v8.38a'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0568P)²+2.8856P] 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         6886
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Cu Cu 0.00642(4) 0.51980(2) 0.83754(4) 0.01914(13) Uani 1 1 d . . . . .
Cl Cl -0.22243(9) 0.54283(4) 0.69868(9) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.2851(4) 0.70401(15) 0.6370(3) 0.0212(7) Uani 1 1 d . . . . .
H1 H 0.3813 0.7186 0.6692 0.025 Uiso 1 1 calc R U . . .
C2 C 0.1912(4) 0.70178(15) 0.4974(3) 0.0229(8) Uani 1 1 d . . . . .
H2 H 0.2236 0.7149 0.4349 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0510(4) 0.68056(16) 0.4494(3) 0.0231(8) Uani 1 1 d . . . . .
H3 H -0.0118 0.6783 0.3539 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0020(4) 0.66253(15) 0.5401(3) 0.0220(7) Uani 1 1 d . . . . .
H4 H -0.0950 0.6486 0.5065 0.026 Uiso 1 1 calc R U . . .
C4A C 0.0941(4) 0.66469(14) 0.6806(3) 0.0190(7) Uani 1 1 d . . . . .
C5 C 0.0404(4) 0.64560(15) 0.7794(3) 0.0197(7) Uani 1 1 d . . . . .
H5A H 0.0653 0.6750 0.8509 0.024 Uiso 1 1 calc R U . . .
H5B H -0.0673 0.6419 0.7303 0.024 Uiso 1 1 calc R U . . .
N6 N 0.1042(3) 0.59109(12) 0.8439(3) 0.0190(6) Uani 1 1 d . . . . .
C7 C 0.2455(4) 0.58902(15) 0.9334(3) 0.0200(7) Uani 1 1 d . . . . .
C7A C 0.3396(4) 0.63908(15) 0.9639(3) 0.0186(7) Uani 1 1 d . . . . .
N8 N 0.4568(3) 0.64562(13) 1.0912(3) 0.0187(6) Uani 1 1 d . . . . .
H8 H 0.475(5) 0.625(2) 1.162(5) 0.048(15) Uiso 1 1 d . . . . .
C8A C 0.5320(4) 0.69407(15) 1.0914(3) 0.0202(7) Uani 1 1 d . . . . .
C9 C 0.6536(4) 0.71885(16) 1.1997(3) 0.0227(8) Uani 1 1 d . . . . .
H9 H 0.7001 0.7014 1.2872 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7030(4) 0.76971(17) 1.1739(4) 0.0272(8) Uani 1 1 d . . . . .
H10 H 0.7853 0.7878 1.2453 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6346(4) 0.79543(17) 1.0450(4) 0.0270(8) Uani 1 1 d . . . . .
H11 H 0.6701 0.8309 1.0313 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5164(4) 0.77003(16) 0.9373(4) 0.0223(7) Uani 1 1 d . . . . .
H12 H 0.4720 0.7874 0.8498 0.027 Uiso 1 1 calc R U . . .
C12A C 0.4632(4) 0.71816(15) 0.9595(3) 0.0188(7) Uani 1 1 d . . . . .
C12B C 0.3391(4) 0.68226(15) 0.8775(3) 0.0181(7) Uani 1 1 d . . . . .
C12C C 0.2384(4) 0.68476(14) 0.7305(3) 0.0195(7) Uani 1 1 d . . . . .
N13 N 0.3117(3) 0.54106(13) 1.0015(3) 0.0200(6) Uani 1 1 d . . . . .
N14 N 0.2083(3) 0.49950(13) 0.9634(3) 0.0191(6) Uani 1 1 d . . . . .
C15 C 0.2384(4) 0.44651(15) 0.9987(3) 0.0209(7) Uani 1 1 d . . . . .
C16 C 0.1089(4) 0.40947(15) 0.9433(3) 0.0193(7) Uani 1 1 d . . . . .
N17 N -0.0203(3) 0.43648(13) 0.8662(3) 0.0207(6) Uani 1 1 d . . . . .
C18 C -0.1454(4) 0.40646(16) 0.8150(4) 0.0242(8) Uani 1 1 d . . . . .
H18 H -0.2355 0.4257 0.7632 0.029 Uiso 1 1 calc R U . . .
C19 C -0.1465(4) 0.34790(17) 0.8360(4) 0.0265(8) Uani 1 1 d . . . . .
H19 H -0.2361 0.3275 0.7994 0.032 Uiso 1 1 calc R U . . .
C20 C -0.0161(4) 0.32017(16) 0.9103(4) 0.0264(8) Uani 1 1 d . . . . .
H20 H -0.0146 0.2801 0.9241 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1144(4) 0.35101(15) 0.9654(3) 0.0230(8) Uani 1 1 d . . . . .
H21 H 0.2054 0.3323 1.0172 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3883(4) 0.42458(16) 1.0863(4) 0.0240(8) Uani 1 1 d . . . . .
H22A H 0.4601 0.4533 1.0923 0.036 Uiso 1 1 calc R U . . .
H22B H 0.4034 0.3895 1.0465 0.036 Uiso 1 1 calc R U . . .
H22C H 0.4003 0.4166 1.1778 0.036 Uiso 1 1 calc R U . . .
O1 O 0.5461(5) 0.58868(14) 0.3334(3) 0.0784(16) Uani 1 1 d . . . . .
N1 N 0.6696(5) 0.50430(16) 0.3704(4) 0.0407(9) Uani 1 1 d . . . . .
C23 C 0.5620(6) 0.53744(19) 0.3621(4) 0.0447(13) Uani 1 1 d . . . . .
H23 H 0.4897 0.5200 0.3800 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7860(11) 0.5271(3) 0.3501(10) 0.128(4) Uani 1 1 d . . . . .
H24A H 0.7618 0.5661 0.3150 0.192 Uiso 1 1 calc R U . . .
H24B H 0.8001 0.5034 0.2842 0.192 Uiso 1 1 calc R U . . .
H24C H 0.8761 0.5274 0.4370 0.192 Uiso 1 1 calc R U . . .
C25 C 0.6858(5) 0.44616(19) 0.4211(4) 0.0419(11) Uani 1 1 d . . . . .
H25A H 0.7732 0.4435 0.5098 0.063 Uiso 1 1 calc R U . . .
H25B H 0.6954 0.4202 0.3564 0.063 Uiso 1 1 calc R U . . .
H25C H 0.5995 0.4356 0.4311 0.063 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
Cu N6 1.937(3) . ?
Cu N14 1.953(3) . ?
Cu N17 2.019(3) . ?
Cu Cl 2.2058(9) . ?
C1 C2 1.393(5) . ?
C1 C12C 1.405(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C4A 1.397(5) . ?
C4 H4 0.9500 . ?
C4A C12C 1.409(5) . ?
C4A C5 1.506(5) . ?
C5 N6 1.463(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N6 C7 1.331(4) . ?
C7 N13 1.349(4) . ?
C7 C7A 1.460(5) . ?
C7A N8 1.375(4) . ?
C7A C12B 1.392(5) . ?
N8 C8A 1.376(5) . ?
N8 H8 0.86(5) . ?
C8A C9 1.397(5) . ?
C8A C12A 1.412(5) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C12A 1.402(5) . ?
C12 H12 0.9500 . ?
C12A C12B 1.447(5) . ?
C12B C12C 1.469(5) . ?
N13 N14 1.360(4) . ?
N14 C15 1.296(5) . ?
C15 C16 1.469(5) . ?
C15 C22 1.486(5) . ?
C16 N17 1.361(4) . ?
C16 C21 1.389(5) . ?
N17 C18 1.344(4) . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1 C23 1.234(5) . ?
N1 C23 1.324(6) . ?
N1 C24 1.427(8) . ?
N1 C25 1.454(6) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
N6 Cu N14 79.52(12) . . ?
N6 Cu N17 159.45(12) . . ?
N14 Cu N17 80.27(12) . . ?
N6 Cu Cl 100.73(9) . . ?
N14 Cu Cl 178.95(9) . . ?
N17 Cu Cl 99.54(9) . . ?
C2 C1 C12C 120.3(3) . . ?
C2 C1 H1 119.8 . . ?
C12C C1 H1 119.8 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C4A 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C4A C4 H4 119.8 . . ?
C4 C4A C12C 119.8(3) . . ?
C4 C4A C5 120.5(3) . . ?
C12C C4A C5 119.7(3) . . ?
N6 C5 C4A 112.4(3) . . ?
N6 C5 H5A 109.1 . . ?
C4A C5 H5A 109.1 . . ?
N6 C5 H5B 109.1 . . ?
C4A C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C7 N6 C5 119.0(3) . . ?
C7 N6 Cu 111.6(2) . . ?
C5 N6 Cu 128.8(2) . . ?
N6 C7 N13 122.8(3) . . ?
N6 C7 C7A 121.7(3) . . ?
N13 C7 C7A 115.5(3) . . ?
N8 C7A C12B 110.1(3) . . ?
N8 C7A C7 120.0(3) . . ?
C12B C7A C7 129.6(3) . . ?
C7A N8 C8A 108.7(3) . . ?
C7A N8 H8 126(3) . . ?
C8A N8 H8 125(3) . . ?
N8 C8A C9 128.8(3) . . ?
N8 C8A C12A 108.5(3) . . ?
C9 C8A C12A 122.7(3) . . ?
C10 C9 C8A 117.0(3) . . ?
C10 C9 H9 121.5 . . ?
C8A C9 H9 121.5 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C12A 118.9(3) . . ?
C11 C12 H12 120.6 . . ?
C12A C12 H12 120.6 . . ?
C12 C12A C8A 118.6(3) . . ?
C12 C12A C12B 134.4(3) . . ?
C8A C12A C12B 106.8(3) . . ?
C7A C12B C12A 105.8(3) . . ?
C7A C12B C12C 124.4(3) . . ?
C12A C12B C12C 129.5(3) . . ?
C1 C12C C4A 118.9(3) . . ?
C1 C12C C12B 121.3(3) . . ?
C4A C12C C12B 119.7(3) . . ?
C7 N13 N14 107.6(3) . . ?
C15 N14 N13 123.3(3) . . ?
C15 N14 Cu 118.4(2) . . ?
N13 N14 Cu 118.1(2) . . ?
N14 C15 C16 113.4(3) . . ?
N14 C15 C22 124.0(3) . . ?
C16 C15 C22 122.6(3) . . ?
N17 C16 C21 121.2(3) . . ?
N17 C16 C15 115.1(3) . . ?
C21 C16 C15 123.7(3) . . ?
C18 N17 C16 119.4(3) . . ?
C18 N17 Cu 128.0(2) . . ?
C16 N17 Cu 112.5(2) . . ?
N17 C18 C19 121.8(3) . . ?
N17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 118.8(3) . . ?
C16 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 N1 C24 120.8(5) . . ?
C23 N1 C25 121.3(4) . . ?
C24 N1 C25 117.2(5) . . ?
O1 C23 N1 126.6(6) . . ?
O1 C23 H23 116.7 . . ?
N1 C23 H23 116.7 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12C C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C2 C3 C4 C4A -1.1(6) . . . . ?
C3 C4 C4A C12C -0.7(5) . . . . ?
C3 C4 C4A C5 179.5(3) . . . . ?
C4 C4A C5 N6 107.4(4) . . . . ?
C12C C4A C5 N6 -72.5(4) . . . . ?
C4A C5 N6 C7 69.8(4) . . . . ?
C4A C5 N6 Cu -119.4(3) . . . . ?
C5 N6 C7 N13 177.4(3) . . . . ?
Cu N6 C7 N13 5.0(4) . . . . ?
C5 N6 C7 C7A -2.9(5) . . . . ?
Cu N6 C7 C7A -175.2(3) . . . . ?
N6 C7 C7A N8 149.5(3) . . . . ?
N13 C7 C7A N8 -30.7(5) . . . . ?
N6 C7 C7A C12B -36.9(6) . . . . ?
N13 C7 C7A C12B 142.9(4) . . . . ?
C12B C7A N8 C8A 1.9(4) . . . . ?
C7 C7A N8 C8A 176.6(3) . . . . ?
C7A N8 C8A C9 176.6(4) . . . . ?
C7A N8 C8A C12A -1.7(4) . . . . ?
N8 C8A C9 C10 -176.2(4) . . . . ?
C12A C8A C9 C10 1.8(5) . . . . ?
C8A C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C11 C12 C12A 1.2(6) . . . . ?
C11 C12 C12A C8A 0.4(5) . . . . ?
C11 C12 C12A C12B 174.5(4) . . . . ?
N8 C8A C12A C12 176.4(3) . . . . ?
C9 C8A C12A C12 -2.0(5) . . . . ?
N8 C8A C12A C12B 0.8(4) . . . . ?
C9 C8A C12A C12B -177.6(3) . . . . ?
N8 C7A C12B C12A -1.3(4) . . . . ?
C7 C7A C12B C12A -175.4(3) . . . . ?
N8 C7A C12B C12C 173.2(3) . . . . ?
C7 C7A C12B C12C -0.9(6) . . . . ?
C12 C12A C12B C7A -174.3(4) . . . . ?
C8A C12A C12B C7A 0.3(4) . . . . ?
C12 C12A C12B C12C 11.6(7) . . . . ?
C8A C12A C12B C12C -173.9(3) . . . . ?
C2 C1 C12C C4A -1.7(5) . . . . ?
C2 C1 C12C C12B 174.9(3) . . . . ?
C4 C4A C12C C1 2.1(5) . . . . ?
C5 C4A C12C C1 -178.1(3) . . . . ?
C4 C4A C12C C12B -174.6(3) . . . . ?
C5 C4A C12C C12B 5.3(5) . . . . ?
C7A C12B C12C C1 -141.9(4) . . . . ?
C12A C12B C12C C1 31.3(5) . . . . ?
C7A C12B C12C C4A 34.7(5) . . . . ?
C12A C12B C12C C4A -152.1(4) . . . . ?
N6 C7 N13 N14 -1.6(5) . . . . ?
C7A C7 N13 N14 178.6(3) . . . . ?
C7 N13 N14 C15 172.3(3) . . . . ?
C7 N13 N14 Cu -2.8(3) . . . . ?
N13 N14 C15 C16 -179.0(3) . . . . ?
Cu N14 C15 C16 -4.0(4) . . . . ?
N13 N14 C15 C22 0.9(5) . . . . ?
Cu N14 C15 C22 175.9(3) . . . . ?
N14 C15 C16 N17 -0.7(4) . . . . ?
C22 C15 C16 N17 179.3(3) . . . . ?
N14 C15 C16 C21 178.9(3) . . . . ?
C22 C15 C16 C21 -1.1(5) . . . . ?
C21 C16 N17 C18 2.7(5) . . . . ?
C15 C16 N17 C18 -177.7(3) . . . . ?
C21 C16 N17 Cu -174.9(3) . . . . ?
C15 C16 N17 Cu 4.7(4) . . . . ?
C16 N17 C18 C19 -1.6(5) . . . . ?
Cu N17 C18 C19 175.6(3) . . . . ?
N17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
N17 C16 C21 C20 -1.9(5) . . . . ?
C15 C16 C21 C20 178.6(3) . . . . ?
C19 C20 C21 C16 -0.1(5) . . . . ?
C24 N1 C23 O1 2.3(8) . . . . ?
C25 N1 C23 O1 172.6(4) . . . . ?

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
C5 H5B Cl 0.99 2.75 3.424(4) 125.7 .
N8 H8 O1 0.86(5) 1.89(5) 2.742(4) 170(5) 1_556
C18 H18 Cl 0.95 2.86 3.400(4) 117.4 .
C22 H22B N8 0.98 2.67 3.474(5) 139.2 3_667
C22 H22C Cl 0.98 2.92 3.605(4) 128.2 3_567
C23 H23 Cl 0.95 2.88 3.757(6) 153.1 3_566

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.123

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_feba583
_database_code_depnum_ccdc_archive 'CCDC 1903189'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H18 Br Cl2 Cu N5, 2(C3 H7 N O)'
_chemical_formula_sum            'C29 H32 Br Cl2 Cu N7 O2'
_chemical_formula_weight         724.96

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.0530(9)
_cell_length_b                   16.7234(14)
_cell_length_c                   17.8152(15)
_cell_angle_alpha                105.698(3)
_cell_angle_beta                 105.962(3)
_cell_angle_gamma                106.665(3)
_cell_volume                     3060.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.554
_cell_measurement_theta_max      29.777

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    2.234
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93049
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         30.089
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17899
_reflns_number_gt                11924
_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 v8.38A'
_computing_data_reduction        'Bruker SAINT v8.38A'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0418P)²+3.2472P] 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         17899
_refine_ls_number_parameters     783
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_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 1.72065(3) 0.64206(3) 0.47714(2) 0.03839(11) Uani 1 1 d . . . . .
Cu1 Cu 0.77469(3) 0.26522(2) 0.07236(2) 0.01576(9) Uani 1 1 d . . . . .
Cl1 Cl 0.67012(7) 0.29705(5) 0.15653(5) 0.02189(16) Uani 1 1 d . . . . .
Cl2 Cl 0.72096(7) 0.32137(5) -0.03942(5) 0.01956(15) Uani 1 1 d . . . . .
C1 C 1.1978(3) 0.5319(2) 0.4126(2) 0.0223(7) Uani 1 1 d . . . . .
H1 H 1.2785 0.5353 0.4428 0.027 Uiso 1 1 calc R U . . .
C2 C 1.1292(3) 0.5605(2) 0.4565(2) 0.0265(8) Uani 1 1 d . . . . .
H2 H 1.1635 0.5839 0.5164 0.032 Uiso 1 1 calc R U . . .
C3 C 1.0102(3) 0.5554(2) 0.4137(2) 0.0280(8) Uani 1 1 d . . . . .
H3 H 0.9631 0.5747 0.4442 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9612(3) 0.5217(2) 0.3264(2) 0.0237(7) Uani 1 1 d . . . . .
H4 H 0.8798 0.5178 0.2971 0.028 Uiso 1 1 calc R U . . .
C4A C 1.0295(3) 0.4935(2) 0.2808(2) 0.0182(6) Uani 1 1 d . . . . .
C5 C 0.9750(3) 0.4597(2) 0.18615(19) 0.0180(6) Uani 1 1 d . . . . .
H5A H 0.8975 0.4710 0.1680 0.022 Uiso 1 1 calc R U . . .
H5B H 1.0353 0.4943 0.1671 0.022 Uiso 1 1 calc R U . . .
N6 N 0.9454(2) 0.36302(17) 0.14516(16) 0.0170(5) Uani 1 1 d . . . . .
C7 C 1.0373(3) 0.3369(2) 0.14875(18) 0.0150(6) Uani 1 1 d . . . . .
C7A C 1.1691(3) 0.3916(2) 0.20013(19) 0.0160(6) Uani 1 1 d . . . . .
N8 N 1.2610(2) 0.36733(19) 0.18123(18) 0.0183(6) Uani 1 1 d . . . . .
H8 H 1.246(3) 0.324(2) 0.143(2) 0.017(9) Uiso 1 1 d . . . . .
C8A C 1.3745(3) 0.4228(2) 0.2461(2) 0.0189(6) Uani 1 1 d . . . . .
C9 C 1.4935(3) 0.4230(2) 0.2534(2) 0.0234(7) Uani 1 1 d . . . . .
H9 H 1.5040 0.3803 0.2114 0.028 Uiso 1 1 calc R U . . .
C10 C 1.5941(3) 0.4875(2) 0.3237(2) 0.0275(8) Uani 1 1 d . . . . .
H10 H 1.6762 0.4893 0.3318 0.033 Uiso 1 1 calc R U . . .
C11 C 1.5749(3) 0.5505(2) 0.3835(2) 0.0260(8) Uani 1 1 d . . . . .
C12 C 1.4593(3) 0.5510(2) 0.3786(2) 0.0238(7) Uani 1 1 d . . . . .
H12 H 1.4502 0.5941 0.4212 0.029 Uiso 1 1 calc R U . . .
C12A C 1.3546(3) 0.4845(2) 0.3072(2) 0.0187(6) Uani 1 1 d . . . . .
C12B C 1.2209(3) 0.4633(2) 0.27796(19) 0.0178(6) Uani 1 1 d . . . . .
C12C C 1.1500(3) 0.4979(2) 0.3239(2) 0.0192(6) Uani 1 1 d . . . . .
N13 N 1.0097(2) 0.24911(18) 0.09999(17) 0.0178(5) Uani 1 1 d . . . . .
H13 H 1.059(3) 0.225(3) 0.109(2) 0.024(10) Uiso 1 1 d . . . . .
N14 N 0.8843(2) 0.19846(17) 0.05723(16) 0.0159(5) Uani 1 1 d . . . . .
C15 C 0.8384(3) 0.1120(2) 0.0219(2) 0.0171(6) Uani 1 1 d . . . . .
C16 C 0.7004(3) 0.0745(2) -0.01852(19) 0.0160(6) Uani 1 1 d . . . . .
N17 N 0.6476(2) 0.13591(17) -0.00375(16) 0.0164(5) Uani 1 1 d . . . . .
C18 C 0.5238(3) 0.1085(2) -0.0409(2) 0.0195(6) Uani 1 1 d . . . . .
H18 H 0.4864 0.1510 -0.0301 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4474(3) 0.0196(2) -0.0950(2) 0.0210(7) Uani 1 1 d . . . . .
H19 H 0.3597 0.0024 -0.1220 0.025 Uiso 1 1 calc R U . . .
C20 C 0.5003(3) -0.0429(2) -0.1089(2) 0.0207(7) Uani 1 1 d . . . . .
H20 H 0.4493 -0.1041 -0.1446 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6296(3) -0.0154(2) -0.0700(2) 0.0196(6) Uani 1 1 d . . . . .
H21 H 0.6683 -0.0574 -0.0786 0.024 Uiso 1 1 calc R U . . .
C22 C 0.9134(3) 0.0556(2) 0.0229(2) 0.0226(7) Uani 1 1 d . . . . .
H22A H 0.9517 0.0574 -0.0189 0.034 Uiso 1 1 calc R U . . .
H22B H 0.8588 -0.0068 0.0091 0.034 Uiso 1 1 calc R U . . .
H22C H 0.9792 0.0789 0.0792 0.034 Uiso 1 1 calc R U . . .
Br2 Br 0.79471(3) 1.12539(2) 0.45777(2) 0.02739(9) Uani 1 1 d . . . . .
Cu2 Cu -0.16694(3) 0.79317(3) 0.08906(2) 0.01667(9) Uani 1 1 d . . . . .
Cl3 Cl -0.25086(7) 0.87462(6) 0.15737(5) 0.02634(18) Uani 1 1 d . . . . .
Cl4 Cl -0.21603(7) 0.81801(5) -0.04837(5) 0.01928(15) Uani 1 1 d . . . . .
C23 C 0.2779(3) 1.0338(2) 0.4214(2) 0.0217(7) Uani 1 1 d . . . . .
H23 H 0.3528 1.0280 0.4495 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2190(3) 1.0732(2) 0.4683(2) 0.0274(8) Uani 1 1 d . . . . .
H24 H 0.2544 1.0951 0.5282 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1086(3) 1.0806(2) 0.4277(2) 0.0273(8) Uani 1 1 d . . . . .
H25 H 0.0681 1.1074 0.4596 0.033 Uiso 1 1 calc R U . . .
C26 C 0.0577(3) 1.0489(2) 0.3405(2) 0.0219(7) Uani 1 1 d . . . . .
H26 H -0.0185 1.0534 0.3130 0.026 Uiso 1 1 calc R U . . .
C26A C 0.1161(3) 1.0103(2) 0.2921(2) 0.0179(6) Uani 1 1 d . . . . .
C27 C 0.0611(3) 0.9773(2) 0.1974(2) 0.0193(6) Uani 1 1 d . . . . .
H27A H -0.0080 0.9976 0.1801 0.023 Uiso 1 1 calc R U . . .
H27B H 0.1263 1.0051 0.1780 0.023 Uiso 1 1 calc R U . . .
N28 N 0.0129(2) 0.87870(17) 0.15548(16) 0.0165(5) Uani 1 1 d . . . . .
C29 C 0.0916(3) 0.8392(2) 0.15741(19) 0.0157(6) Uani 1 1 d . . . . .
C29A C 0.2259(3) 0.8848(2) 0.20683(19) 0.0162(6) Uani 1 1 d . . . . .
N30 N 0.3095(2) 0.85244(19) 0.18368(18) 0.0170(5) Uani 1 1 d . . . . .
H30 H 0.291(4) 0.813(3) 0.143(3) 0.033(12) Uiso 1 1 d . . . . .
C30A C 0.4273(3) 0.9051(2) 0.24379(19) 0.0171(6) Uani 1 1 d . . . . .
C31 C 0.5416(3) 0.9002(2) 0.2458(2) 0.0188(6) Uani 1 1 d . . . . .
H31 H 0.5451 0.8536 0.2032 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6493(3) 0.9650(2) 0.3112(2) 0.0208(7) Uani 1 1 d . . . . .
H32 H 0.7288 0.9639 0.3143 0.025 Uiso 1 1 calc R U . . .
C33 C 0.6407(3) 1.0331(2) 0.3735(2) 0.0213(7) Uani 1 1 d . . . . .
C34 C 0.5295(3) 1.0392(2) 0.3736(2) 0.0200(7) Uani 1 1 d . . . . .
H34 H 0.5275 1.0863 0.4166 0.024 Uiso 1 1 calc R U . . .
C34A C 0.4182(3) 0.9727(2) 0.30739(19) 0.0174(6) Uani 1 1 d . . . . .
C34B C 0.2879(3) 0.9577(2) 0.28344(19) 0.0169(6) Uani 1 1 d . . . . .
C34C C 0.2282(3) 1.0024(2) 0.3330(2) 0.0186(6) Uani 1 1 d . . . . .
N35 N 0.0477(2) 0.74890(18) 0.10931(17) 0.0172(5) Uani 1 1 d . . . . .
H35 H 0.080(4) 0.717(3) 0.127(3) 0.038(12) Uiso 1 1 d . . . . .
N36 N -0.0815(2) 0.70992(17) 0.07017(16) 0.0159(5) Uani 1 1 d . . . . .
C37 C -0.1444(3) 0.6257(2) 0.02683(19) 0.0175(6) Uani 1 1 d . . . . .
C38 C -0.2810(3) 0.6027(2) -0.0049(2) 0.0172(6) Uani 1 1 d . . . . .
N39 N -0.3147(2) 0.67205(17) 0.02414(17) 0.0181(5) Uani 1 1 d . . . . .
C40 C -0.4362(3) 0.6588(2) -0.0035(2) 0.0237(7) Uani 1 1 d . . . . .
H40 H -0.4595 0.7075 0.0169 0.028 Uiso 1 1 calc R U . . .
C41 C -0.5292(3) 0.5762(2) -0.0610(2) 0.0247(7) Uani 1 1 d . . . . .
H41 H -0.6147 0.5685 -0.0798 0.030 Uiso 1 1 calc R U . . .
C42 C -0.4952(3) 0.5056(2) -0.0904(2) 0.0234(7) Uani 1 1 d . . . . .
H42 H -0.5571 0.4485 -0.1299 0.028 Uiso 1 1 calc R U . . .
C43 C -0.3692(3) 0.5187(2) -0.0616(2) 0.0216(7) Uani 1 1 d . . . . .
H43 H -0.3442 0.4705 -0.0807 0.026 Uiso 1 1 calc R U . . .
C44 C -0.0896(3) 0.5570(2) 0.0082(2) 0.0208(7) Uani 1 1 d . . . . .
H44A H 0.0013 0.5873 0.0263 0.031 Uiso 1 1 calc R U . . .
H44B H -0.1265 0.5212 -0.0525 0.031 Uiso 1 1 calc R U . . .
H44C H -0.1076 0.5173 0.0387 0.031 Uiso 1 1 calc R U . . .
N1 N 0.3375(3) 0.72401(19) 0.31584(18) 0.0244(6) Uani 1 1 d . . . . .
O1 O 0.1537(2) 0.66171(16) 0.20218(15) 0.0254(5) Uani 1 1 d . . . . .
C45 C 0.2675(3) 0.6798(2) 0.2351(2) 0.0239(7) Uani 1 1 d . . . . .
H45 H 0.3073 0.6600 0.1989 0.029 Uiso 1 1 calc R U . . .
C46 C 0.2821(4) 0.7574(3) 0.3746(2) 0.0413(10) Uani 1 1 d . . . . .
H46A H 0.2962 0.8205 0.3837 0.062 Uiso 1 1 calc R U . . .
H46B H 0.3211 0.7528 0.4285 0.062 Uiso 1 1 calc R U . . .
H46C H 0.1918 0.7211 0.3510 0.062 Uiso 1 1 calc R U . . .
C47 C 0.4727(3) 0.7521(3) 0.3489(3) 0.0410(10) Uani 1 1 d . . . . .
H47A H 0.4981 0.7228 0.3048 0.062 Uiso 1 1 calc R U . . .
H47B H 0.4988 0.7349 0.3972 0.062 Uiso 1 1 calc R U . . .
H47C H 0.5127 0.8178 0.3669 0.062 Uiso 1 1 calc R U . . .
N2 N -0.0443(3) 0.23438(19) 0.29543(18) 0.0234(6) Uani 1 1 d . . . . .
O2 O 0.0851(2) 0.18673(18) 0.23927(17) 0.0316(6) Uani 1 1 d . . . . .
C48 C 0.0662(3) 0.2419(2) 0.2897(2) 0.0257(7) Uani 1 1 d . . . . .
H48 H 0.1367 0.2951 0.3284 0.031 Uiso 1 1 calc R U . . .
C49 C -0.1572(3) 0.1549(2) 0.2388(2) 0.0263(7) Uani 1 1 d . . . . .
H49A H -0.2166 0.1726 0.2040 0.039 Uiso 1 1 calc R U . . .
H49B H -0.1956 0.1268 0.2720 0.039 Uiso 1 1 calc R U . . .
H49C H -0.1355 0.1117 0.2023 0.039 Uiso 1 1 calc R U . . .
C50 C -0.0603(4) 0.3057(2) 0.3541(2) 0.0316(8) Uani 1 1 d . . . . .
H50A H -0.0926 0.2827 0.3922 0.047 Uiso 1 1 calc R U . . .
H50B H -0.1198 0.3257 0.3225 0.047 Uiso 1 1 calc R U . . .
H50C H 0.0207 0.3566 0.3871 0.047 Uiso 1 1 calc R U . . .
N3 N 0.8581(3) 0.7322(2) 0.28329(19) 0.0276(7) Uani 1 1 d . . . . .
O3 O 0.7937(2) 0.59302(17) 0.18189(17) 0.0329(6) Uani 1 1 d . . . . .
C51 C 0.8750(3) 0.6658(3) 0.2316(2) 0.0273(8) Uani 1 1 d . . . . .
H51 H 0.9580 0.6765 0.2340 0.033 Uiso 1 1 calc R U . . .
C52 C 0.9570(4) 0.8199(3) 0.3365(3) 0.0424(10) Uani 1 1 d . . . . .
H52A H 1.0354 0.8211 0.3298 0.064 Uiso 1 1 calc R U . . .
H52B H 0.9679 0.8315 0.3956 0.064 Uiso 1 1 calc R U . . .
H52C H 0.9346 0.8664 0.3203 0.064 Uiso 1 1 calc R U . . .
C53 C 0.7338(4) 0.7199(3) 0.2842(3) 0.0413(10) Uani 1 1 d . . . . .
H53A H 0.6926 0.7444 0.2460 0.062 Uiso 1 1 calc R U . . .
H53B H 0.7416 0.7516 0.3416 0.062 Uiso 1 1 calc R U . . .
H53C H 0.6837 0.6554 0.2658 0.062 Uiso 1 1 calc R U . . .
N4 N 0.5293(3) 0.7748(2) 0.66782(18) 0.0244(6) Uani 1 1 d . . . . .
O4 O 0.4754(3) 0.7249(2) 0.52582(16) 0.0405(7) Uani 1 1 d . . . . .
C54 C 0.5534(3) 0.7559(2) 0.5985(2) 0.0284(8) Uani 1 1 d . . . . .
H54 H 0.6382 0.7671 0.6053 0.034 Uiso 1 1 calc R U . . .
C55 C 0.6275(3) 0.8156(3) 0.7510(2) 0.0321(8) Uani 1 1 d . . . . .
H55A H 0.7057 0.8128 0.7466 0.048 Uiso 1 1 calc R U . . .
H55B H 0.6039 0.7829 0.7860 0.048 Uiso 1 1 calc R U . . .
H55C H 0.6396 0.8788 0.7770 0.048 Uiso 1 1 calc R U . . .
C56 C 0.4020(3) 0.7602(3) 0.6630(2) 0.0319(8) Uani 1 1 d . . . . .
H56A H 0.3984 0.8179 0.6915 0.048 Uiso 1 1 calc R U . . .
H56B H 0.3772 0.7186 0.6906 0.048 Uiso 1 1 calc R U . . .
H56C H 0.3446 0.7342 0.6037 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
Br1 C11 1.918(3) . ?
Cu1 N14 1.986(2) . ?
Cu1 N6 2.011(2) . ?
Cu1 N17 2.057(3) . ?
Cu1 Cl1 2.2612(8) . ?
Cu1 Cl2 2.4327(9) . ?
C1 C2 1.379(5) . ?
C1 C12C 1.406(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C4A 1.395(4) . ?
C4 H4 0.9500 . ?
C4A C12C 1.414(4) . ?
C4A C5 1.502(4) . ?
C5 N6 1.470(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N6 C7 1.295(4) . ?
C7 N13 1.376(4) . ?
C7 C7A 1.453(4) . ?
C7A N8 1.377(4) . ?
C7A C12B 1.395(4) . ?
N8 C8A 1.374(4) . ?
N8 H8 0.77(4) . ?
C8A C9 1.402(4) . ?
C8A C12A 1.409(4) . ?
C9 C10 1.373(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(5) . ?
C12 C12A 1.412(4) . ?
C12 H12 0.9500 . ?
C12A C12B 1.451(4) . ?
C12B C12C 1.465(4) . ?
N13 N14 1.366(3) . ?
N13 H13 0.81(4) . ?
N14 C15 1.285(4) . ?
C15 C16 1.476(4) . ?
C15 C22 1.481(4) . ?
C16 N17 1.360(4) . ?
C16 C21 1.384(4) . ?
N17 C18 1.332(4) . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Br2 C33 1.911(3) . ?
Cu2 N36 1.968(2) . ?
Cu2 N28 2.010(2) . ?
Cu2 N39 2.035(3) . ?
Cu2 Cl3 2.2204(8) . ?
Cu2 Cl4 2.5321(9) . ?
C23 C24 1.391(5) . ?
C23 C34C 1.402(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 C26A 1.395(4) . ?
C26 H26 0.9500 . ?
C26A C34C 1.410(4) . ?
C26A C27 1.505(4) . ?
C27 N28 1.470(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N28 C29 1.300(4) . ?
C29 N35 1.374(4) . ?
C29 C29A 1.457(4) . ?
C29A N30 1.378(4) . ?
C29A C34B 1.387(4) . ?
N30 C30A 1.369(4) . ?
N30 H30 0.75(4) . ?
C30A C31 1.396(4) . ?
C30A C34A 1.421(4) . ?
C31 C32 1.377(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(4) . ?
C34 C34A 1.411(4) . ?
C34 H34 0.9500 . ?
C34A C34B 1.435(4) . ?
C34B C34C 1.469(4) . ?
N35 N36 1.382(3) . ?
N35 H35 0.83(4) . ?
N36 C37 1.277(4) . ?
C37 C38 1.478(4) . ?
C37 C44 1.488(4) . ?
C38 N39 1.356(4) . ?
C38 C43 1.382(4) . ?
N39 C40 1.340(4) . ?
C40 C41 1.389(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N1 C45 1.314(4) . ?
N1 C47 1.452(4) . ?
N1 C46 1.461(5) . ?
O1 C45 1.241(4) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N2 C48 1.337(4) . ?
N2 C50 1.455(4) . ?
N2 C49 1.456(4) . ?
O2 C48 1.222(4) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N3 C51 1.343(5) . ?
N3 C52 1.447(4) . ?
N3 C53 1.458(5) . ?
O3 C51 1.217(4) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N4 C54 1.323(4) . ?
N4 C55 1.445(4) . ?
N4 C56 1.458(4) . ?
O4 C54 1.231(4) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
N14 Cu1 N6 78.83(10) . . ?
N14 Cu1 N17 77.34(10) . . ?
N6 Cu1 N17 156.04(10) . . ?
N14 Cu1 Cl1 139.52(8) . . ?
N6 Cu1 Cl1 99.48(8) . . ?
N17 Cu1 Cl1 96.99(7) . . ?
N14 Cu1 Cl2 111.72(8) . . ?
N6 Cu1 Cl2 98.46(8) . . ?
N17 Cu1 Cl2 92.62(8) . . ?
Cl1 Cu1 Cl2 108.54(3) . . ?
C2 C1 C12C 120.9(3) . . ?
C2 C1 H1 119.5 . . ?
C12C C1 H1 119.5 . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C4A 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C4A C4 H4 119.5 . . ?
C4 C4A C12C 119.8(3) . . ?
C4 C4A C5 119.6(3) . . ?
C12C C4A C5 120.6(3) . . ?
N6 C5 C4A 113.2(3) . . ?
N6 C5 H5A 108.9 . . ?
C4A C5 H5A 108.9 . . ?
N6 C5 H5B 108.9 . . ?
C4A C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C7 N6 C5 118.3(2) . . ?
C7 N6 Cu1 114.5(2) . . ?
C5 N6 Cu1 126.87(19) . . ?
N6 C7 N13 118.0(3) . . ?
N6 C7 C7A 126.3(3) . . ?
N13 C7 C7A 115.7(3) . . ?
N8 C7A C12B 110.5(3) . . ?
N8 C7A C7 120.9(3) . . ?
C12B C7A C7 127.9(3) . . ?
C8A N8 C7A 108.5(3) . . ?
C8A N8 H8 128(3) . . ?
C7A N8 H8 123(3) . . ?
N8 C8A C9 128.3(3) . . ?
N8 C8A C12A 108.6(3) . . ?
C9 C8A C12A 123.1(3) . . ?
C10 C9 C8A 117.4(3) . . ?
C10 C9 H9 121.3 . . ?
C8A C9 H9 121.3 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 124.2(3) . . ?
C12 C11 Br1 118.5(3) . . ?
C10 C11 Br1 117.2(2) . . ?
C11 C12 C12A 116.9(3) . . ?
C11 C12 H12 121.6 . . ?
C12A C12 H12 121.6 . . ?
C8A C12A C12 118.7(3) . . ?
C8A C12A C12B 107.2(3) . . ?
C12 C12A C12B 134.0(3) . . ?
C7A C12B C12A 105.2(3) . . ?
C7A C12B C12C 125.6(3) . . ?
C12A C12B C12C 128.6(3) . . ?
C1 C12C C4A 118.3(3) . . ?
C1 C12C C12B 120.4(3) . . ?
C4A C12C C12B 121.2(3) . . ?
N14 N13 C7 113.8(2) . . ?
N14 N13 H13 121(3) . . ?
C7 N13 H13 122(3) . . ?
C15 N14 N13 123.2(3) . . ?
C15 N14 Cu1 121.0(2) . . ?
N13 N14 Cu1 114.76(19) . . ?
N14 C15 C16 111.8(3) . . ?
N14 C15 C22 124.7(3) . . ?
C16 C15 C22 123.5(3) . . ?
N17 C16 C21 122.2(3) . . ?
N17 C16 C15 114.8(3) . . ?
C21 C16 C15 123.0(3) . . ?
C18 N17 C16 118.7(3) . . ?
C18 N17 Cu1 127.2(2) . . ?
C16 N17 Cu1 114.08(19) . . ?
N17 C18 C19 122.2(3) . . ?
N17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C20 118.5(3) . . ?
C16 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N36 Cu2 N28 79.40(10) . . ?
N36 Cu2 N39 78.40(10) . . ?
N28 Cu2 N39 157.20(10) . . ?
N36 Cu2 Cl3 156.61(8) . . ?
N28 Cu2 Cl3 96.94(7) . . ?
N39 Cu2 Cl3 101.36(8) . . ?
N36 Cu2 Cl4 101.21(8) . . ?
N28 Cu2 Cl4 102.88(8) . . ?
N39 Cu2 Cl4 86.52(8) . . ?
Cl3 Cu2 Cl4 102.12(3) . . ?
C24 C23 C34C 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C34C C23 H23 119.6 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C26A 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C26A C26 H26 119.3 . . ?
C26 C26A C34C 119.2(3) . . ?
C26 C26A C27 121.0(3) . . ?
C34C C26A C27 119.8(3) . . ?
N28 C27 C26A 113.5(3) . . ?
N28 C27 H27A 108.9 . . ?
C26A C27 H27A 108.9 . . ?
N28 C27 H27B 108.9 . . ?
C26A C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 N28 C27 119.2(2) . . ?
C29 N28 Cu2 113.5(2) . . ?
C27 N28 Cu2 127.25(19) . . ?
N28 C29 N35 119.0(3) . . ?
N28 C29 C29A 124.3(3) . . ?
N35 C29 C29A 116.7(3) . . ?
N30 C29A C34B 110.3(3) . . ?
N30 C29A C29 121.2(3) . . ?
C34B C29A C29 128.3(3) . . ?
C30A N30 C29A 108.5(3) . . ?
C30A N30 H30 127(3) . . ?
C29A N30 H30 124(3) . . ?
N30 C30A C31 129.0(3) . . ?
N30 C30A C34A 108.4(3) . . ?
C31 C30A C34A 122.5(3) . . ?
C32 C31 C30A 118.1(3) . . ?
C32 C31 H31 121.0 . . ?
C30A C31 H31 121.0 . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 123.8(3) . . ?
C34 C33 Br2 119.2(2) . . ?
C32 C33 Br2 117.0(2) . . ?
C33 C34 C34A 117.4(3) . . ?
C33 C34 H34 121.3 . . ?
C34A C34 H34 121.3 . . ?
C34 C34A C30A 118.7(3) . . ?
C34 C34A C34B 134.4(3) . . ?
C30A C34A C34B 106.8(3) . . ?
C29A C34B C34A 106.0(3) . . ?
C29A C34B C34C 125.8(3) . . ?
C34A C34B C34C 127.9(3) . . ?
C23 C34C C26A 118.9(3) . . ?
C23 C34C C34B 120.7(3) . . ?
C26A C34C C34B 120.3(3) . . ?
C29 N35 N36 112.6(2) . . ?
C29 N35 H35 120(3) . . ?
N36 N35 H35 115(3) . . ?
C37 N36 N35 124.0(2) . . ?
C37 N36 Cu2 120.7(2) . . ?
N35 N36 Cu2 115.23(19) . . ?
N36 C37 C38 112.2(3) . . ?
N36 C37 C44 125.2(3) . . ?
C38 C37 C44 122.6(3) . . ?
N39 C38 C43 121.5(3) . . ?
N39 C38 C37 114.6(3) . . ?
C43 C38 C37 123.9(3) . . ?
C40 N39 C38 119.1(3) . . ?
C40 N39 Cu2 126.4(2) . . ?
C38 N39 Cu2 113.4(2) . . ?
N39 C40 C41 122.2(3) . . ?
N39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C42 C41 C40 118.8(3) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C43 119.3(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C38 C43 C42 119.1(3) . . ?
C38 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 N1 C47 122.6(3) . . ?
C45 N1 C46 119.9(3) . . ?
C47 N1 C46 117.0(3) . . ?
O1 C45 N1 125.5(3) . . ?
O1 C45 H45 117.2 . . ?
N1 C45 H45 117.2 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C47 H47A 109.5 . . ?
N1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 N2 C50 122.8(3) . . ?
C48 N2 C49 120.6(3) . . ?
C50 N2 C49 116.5(3) . . ?
O2 C48 N2 126.2(3) . . ?
O2 C48 H48 116.9 . . ?
N2 C48 H48 116.9 . . ?
N2 C49 H49A 109.5 . . ?
N2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 N3 C52 123.3(3) . . ?
C51 N3 C53 120.2(3) . . ?
C52 N3 C53 116.4(3) . . ?
O3 C51 N3 125.9(3) . . ?
O3 C51 H51 117.1 . . ?
N3 C51 H51 117.1 . . ?
N3 C52 H52A 109.5 . . ?
N3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 N4 C55 122.0(3) . . ?
C54 N4 C56 120.8(3) . . ?
C55 N4 C56 117.1(3) . . ?
O4 C54 N4 125.6(3) . . ?
O4 C54 H54 117.2 . . ?
N4 C54 H54 117.2 . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12C C1 C2 C3 0.7(5) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C4A -0.4(5) . . . . ?
C3 C4 C4A C12C 0.9(5) . . . . ?
C3 C4 C4A C5 -178.3(3) . . . . ?
C4 C4A C5 N6 -112.7(3) . . . . ?
C12C C4A C5 N6 68.0(4) . . . . ?
C4A C5 N6 C7 -70.7(4) . . . . ?
C4A C5 N6 Cu1 116.0(3) . . . . ?
C5 N6 C7 N13 -170.4(3) . . . . ?
Cu1 N6 C7 N13 3.6(4) . . . . ?
C5 N6 C7 C7A 9.8(5) . . . . ?
Cu1 N6 C7 C7A -176.1(3) . . . . ?
N6 C7 C7A N8 -160.2(3) . . . . ?
N13 C7 C7A N8 20.0(4) . . . . ?
N6 C7 C7A C12B 30.3(5) . . . . ?
N13 C7 C7A C12B -149.5(3) . . . . ?
C12B C7A N8 C8A -0.2(4) . . . . ?
C7 C7A N8 C8A -171.4(3) . . . . ?
C7A N8 C8A C9 -179.4(3) . . . . ?
C7A N8 C8A C12A -0.6(4) . . . . ?
N8 C8A C9 C10 178.0(3) . . . . ?
C12A C8A C9 C10 -0.6(5) . . . . ?
C8A C9 C10 C11 -1.3(6) . . . . ?
C9 C10 C11 C12 2.4(6) . . . . ?
C9 C10 C11 Br1 -177.0(3) . . . . ?
C10 C11 C12 C12A -1.5(6) . . . . ?
Br1 C11 C12 C12A 177.9(3) . . . . ?
N8 C8A C12A C12 -177.4(3) . . . . ?
C9 C8A C12A C12 1.4(5) . . . . ?
N8 C8A C12A C12B 1.2(4) . . . . ?
C9 C8A C12A C12B -180.0(3) . . . . ?
C11 C12 C12A C8A -0.3(5) . . . . ?
C11 C12 C12A C12B -178.6(4) . . . . ?
N8 C7A C12B C12A 1.0(4) . . . . ?
C7 C7A C12B C12A 171.4(3) . . . . ?
N8 C7A C12B C12C -170.3(3) . . . . ?
C7 C7A C12B C12C 0.1(5) . . . . ?
C8A C12A C12B C7A -1.3(4) . . . . ?
C12 C12A C12B C7A 177.0(4) . . . . ?
C8A C12A C12B C12C 169.6(3) . . . . ?
C12 C12A C12B C12C -12.0(6) . . . . ?
C2 C1 C12C C4A -0.2(5) . . . . ?
C2 C1 C12C C12B -176.7(3) . . . . ?
C4 C4A C12C C1 -0.7(5) . . . . ?
C5 C4A C12C C1 178.6(3) . . . . ?
C4 C4A C12C C12B 175.9(3) . . . . ?
C5 C4A C12C C12B -4.8(5) . . . . ?
C7A C12B C12C C1 145.9(3) . . . . ?
C12A C12B C12C C1 -23.4(5) . . . . ?
C7A C12B C12C C4A -30.6(5) . . . . ?
C12A C12B C12C C4A 160.1(3) . . . . ?
N6 C7 N13 N14 -4.0(4) . . . . ?
C7A C7 N13 N14 175.7(3) . . . . ?
C7 N13 N14 C15 -166.0(3) . . . . ?
C7 N13 N14 Cu1 2.4(3) . . . . ?
N13 N14 C15 C16 179.0(3) . . . . ?
Cu1 N14 C15 C16 11.2(4) . . . . ?
N13 N14 C15 C22 0.5(5) . . . . ?
Cu1 N14 C15 C22 -167.3(3) . . . . ?
N14 C15 C16 N17 -6.4(4) . . . . ?
C22 C15 C16 N17 172.1(3) . . . . ?
N14 C15 C16 C21 171.4(3) . . . . ?
C22 C15 C16 C21 -10.2(5) . . . . ?
C21 C16 N17 C18 -0.7(5) . . . . ?
C15 C16 N17 C18 177.1(3) . . . . ?
C21 C16 N17 Cu1 -178.4(2) . . . . ?
C15 C16 N17 Cu1 -0.6(3) . . . . ?
C16 N17 C18 C19 -0.9(5) . . . . ?
Cu1 N17 C18 C19 176.4(2) . . . . ?
N17 C18 C19 C20 2.0(5) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
N17 C16 C21 C20 1.2(5) . . . . ?
C15 C16 C21 C20 -176.4(3) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C34C C23 C24 C25 1.1(5) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C26A -0.8(5) . . . . ?
C25 C26 C26A C34C 1.0(5) . . . . ?
C25 C26 C26A C27 -179.0(3) . . . . ?
C26 C26A C27 N28 -111.6(3) . . . . ?
C34C C26A C27 N28 68.4(4) . . . . ?
C26A C27 N28 C29 -70.4(4) . . . . ?
C26A C27 N28 Cu2 112.0(3) . . . . ?
C27 N28 C29 N35 -171.7(3) . . . . ?
Cu2 N28 C29 N35 6.2(4) . . . . ?
C27 N28 C29 C29A 7.3(5) . . . . ?
Cu2 N28 C29 C29A -174.7(2) . . . . ?
N28 C29 C29A N30 -154.6(3) . . . . ?
N35 C29 C29A N30 24.5(4) . . . . ?
N28 C29 C29A C34B 31.4(5) . . . . ?
N35 C29 C29A C34B -149.5(3) . . . . ?
C34B C29A N30 C30A -1.4(4) . . . . ?
C29 C29A N30 C30A -176.4(3) . . . . ?
C29A N30 C30A C31 -177.3(3) . . . . ?
C29A N30 C30A C34A 0.4(4) . . . . ?
N30 C30A C31 C32 175.9(3) . . . . ?
C34A C30A C31 C32 -1.5(5) . . . . ?
C30A C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C31 C32 C33 Br2 -175.7(3) . . . . ?
C32 C33 C34 C34A 0.3(5) . . . . ?
Br2 C33 C34 C34A 176.3(2) . . . . ?
C33 C34 C34A C30A -1.5(5) . . . . ?
C33 C34 C34A C34B -176.9(4) . . . . ?
N30 C30A C34A C34 -175.8(3) . . . . ?
C31 C30A C34A C34 2.1(5) . . . . ?
N30 C30A C34A C34B 0.8(4) . . . . ?
C31 C30A C34A C34B 178.7(3) . . . . ?
N30 C29A C34B C34A 1.9(4) . . . . ?
C29 C29A C34B C34A 176.4(3) . . . . ?
N30 C29A C34B C34C -171.9(3) . . . . ?
C29 C29A C34B C34C 2.7(6) . . . . ?
C34 C34A C34B C29A 174.1(4) . . . . ?
C30A C34A C34B C29A -1.6(4) . . . . ?
C34 C34A C34B C34C -12.3(6) . . . . ?
C30A C34A C34B C34C 172.0(3) . . . . ?
C24 C23 C34C C26A -0.9(5) . . . . ?
C24 C23 C34C C34B -177.7(3) . . . . ?
C26 C26A C34C C23 -0.1(5) . . . . ?
C27 C26A C34C C23 179.9(3) . . . . ?
C26 C26A C34C C34B 176.7(3) . . . . ?
C27 C26A C34C C34B -3.3(5) . . . . ?
C29A C34B C34C C23 142.2(3) . . . . ?
C34A C34B C34C C23 -30.2(5) . . . . ?
C29A C34B C34C C26A -34.6(5) . . . . ?
C34A C34B C34C C26A 153.0(3) . . . . ?
N28 C29 N35 N36 -5.8(4) . . . . ?
C29A C29 N35 N36 175.1(3) . . . . ?
C29 N35 N36 C37 -175.1(3) . . . . ?
C29 N35 N36 Cu2 2.5(3) . . . . ?
N35 N36 C37 C38 177.8(3) . . . . ?
Cu2 N36 C37 C38 0.3(4) . . . . ?
N35 N36 C37 C44 -2.8(5) . . . . ?
Cu2 N36 C37 C44 179.6(3) . . . . ?
N36 C37 C38 N39 -6.2(4) . . . . ?
C44 C37 C38 N39 174.5(3) . . . . ?
N36 C37 C38 C43 171.8(3) . . . . ?
C44 C37 C38 C43 -7.5(5) . . . . ?
C43 C38 N39 C40 -0.6(5) . . . . ?
C37 C38 N39 C40 177.5(3) . . . . ?
C43 C38 N39 Cu2 -169.3(3) . . . . ?
C37 C38 N39 Cu2 8.8(3) . . . . ?
C38 N39 C40 C41 0.0(5) . . . . ?
Cu2 N39 C40 C41 167.1(3) . . . . ?
N39 C40 C41 C42 0.2(5) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
N39 C38 C43 C42 0.9(5) . . . . ?
C37 C38 C43 C42 -176.9(3) . . . . ?
C41 C42 C43 C38 -0.7(5) . . . . ?
C47 N1 C45 O1 -172.5(4) . . . . ?
C46 N1 C45 O1 -0.9(6) . . . . ?
C50 N2 C48 O2 -176.2(4) . . . . ?
C49 N2 C48 O2 0.3(6) . . . . ?
C52 N3 C51 O3 -175.2(4) . . . . ?
C53 N3 C51 O3 1.2(6) . . . . ?
C55 N4 C54 O4 -176.6(4) . . . . ?
C56 N4 C54 O4 -0.4(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
C5 H5B O1 0.99 2.56 3.332(4) 135.1 1_655
N8 H8 Cl4 0.77(4) 2.38(4) 3.141(3) 168(4) 2_665
C9 H9 Cl1 0.95 2.97 3.818(3) 148.9 1_655
C12 H12 O4 0.95 2.33 3.262(4) 165.2 1_655
N13 H13 Cl4 0.81(4) 2.60(4) 3.254(3) 139(3) 2_665
N13 H13 O2 0.81(4) 2.53(4) 2.962(4) 114(3) 1_655
C18 H18 Cl3 0.95 2.94 3.508(3) 119.9 2_565
C19 H19 Cl3 0.95 2.85 3.463(3) 122.9 2_565
C21 H21 Cl4 0.95 2.90 3.812(3) 160.1 1_645
C22 H22A Cl4 0.98 2.94 3.483(3) 115.6 2_665
C22 H22B Cl4 0.98 2.61 3.530(3) 156.8 1_645
C22 H22C O2 0.98 2.63 3.519(4) 151.2 1_655
C27 H27A Cl3 0.99 2.90 3.429(3) 114.4 .
N30 H30 Cl2 0.75(4) 2.43(4) 3.165(3) 164(4) 2_665
C31 H31 Cl3 0.95 2.76 3.366(3) 122.7 1_655
C32 H32 Cl3 0.95 2.90 3.443(3) 117.2 1_655
N35 H35 O1 0.83(4) 1.98(4) 2.776(4) 162(4) .
C45 H45 Cl2 0.95 2.88 3.523(4) 125.9 2_665
C46 H46B O4 0.98 2.42 3.323(5) 153.4 .
C47 H47B O4 0.98 2.43 3.298(5) 147.7 .
C48 H48 Br1 0.95 3.13 3.812(4) 130.4 2_766
C49 H49A Cl1 0.98 2.98 3.896(4) 156.6 1_455
C51 H51 O1 0.95 2.64 3.556(4) 163.2 1_655
C52 H52B Br2 0.98 3.04 3.715(4) 127.5 2_776
C55 H55A O2 0.98 2.46 3.432(5) 170.6 2_666
C55 H55B Cl4 0.98 2.93 3.536(4) 121.2 1_656

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.116

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_chwi025
_database_code_depnum_ccdc_archive 'CCDC 1903185'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C66 H51 Cl4 Cu3 N15, 1.25(H2 O), 2(C3 H7 N O), 2(Cl)'
_chemical_formula_sum            'C72 H67.50 Cl6 Cu3 N17 O3.25'
_chemical_formula_weight         1626.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.0443(3)
_cell_length_b                   14.9957(3)
_cell_length_c                   20.2999(4)
_cell_angle_alpha                92.0747(8)
_cell_angle_beta                 103.4914(8)
_cell_angle_gamma                112.4054(8)
_cell_volume                     3535.02(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9721
_cell_measurement_theta_min      2.266
_cell_measurement_theta_max      29.975

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1667
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.183
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8518
_exptl_absorpt_correction_T_max  0.9324
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82966
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             12457
_reflns_number_gt                10806
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0400P)²+7.5052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12457
_refine_ls_number_parameters     929
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Cu1 Cu 0.08399(3) 0.38630(2) 0.35552(2) 0.01571(9) Uani 1 1 d . . . . .
Cl1 Cl 0.08544(7) 0.52298(6) 0.31062(4) 0.02745(17) Uani 1 1 d . . . . .
N6 N -0.0076(2) 0.28609(18) 0.27353(12) 0.0175(5) Uani 1 1 d . . . . .
N8 N -0.2201(2) 0.03591(18) 0.25336(12) 0.0192(5) Uani 1 1 d . . . . .
H8 H -0.2073 0.0208 0.2951 0.023 Uiso 1 1 calc R U . . .
N13 N -0.0968(2) 0.20292(17) 0.35068(12) 0.0163(5) Uani 1 1 d . . . . .
H13 H -0.1467 0.1519 0.3626 0.020 Uiso 1 1 calc R U . . .
N14 N -0.0237(2) 0.28366(17) 0.39522(12) 0.0157(5) Uani 1 1 d . . . . .
N17 N 0.1302(2) 0.44754(18) 0.45522(12) 0.0186(5) Uani 1 1 d . . . . .
C1 C -0.2643(3) 0.2120(3) 0.07012(16) 0.0279(7) Uani 1 1 d . . . . .
H1 H -0.3373 0.1588 0.0553 0.034 Uiso 1 1 calc R U . . .
C2 C -0.2407(3) 0.2919(3) 0.03500(16) 0.0334(8) Uani 1 1 d . . . . .
H2 H -0.2972 0.2923 -0.0040 0.040 Uiso 1 1 calc R U . . .
C3 C -0.1355(3) 0.3712(3) 0.05612(16) 0.0319(8) Uani 1 1 d . . . . .
H3 H -0.1196 0.4258 0.0318 0.038 Uiso 1 1 calc R U . . .
C4 C -0.0541(3) 0.3695(2) 0.11317(16) 0.0278(7) Uani 1 1 d . . . . .
H4 H 0.0174 0.4242 0.1285 0.033 Uiso 1 1 calc R U . . .
C4A C -0.0749(3) 0.2893(2) 0.14869(15) 0.0218(6) Uani 1 1 d . . . . .
C5 C 0.0191(3) 0.2868(2) 0.20685(15) 0.0212(6) Uani 1 1 d . . . . .
H5A H 0.0331 0.2279 0.1970 0.025 Uiso 1 1 calc R U . . .
H5B H 0.0909 0.3443 0.2097 0.025 Uiso 1 1 calc R U . . .
C7 C -0.0855(2) 0.2081(2) 0.28445(14) 0.0158(6) Uani 1 1 d . . . . .
C7A C -0.1646(2) 0.1252(2) 0.23426(15) 0.0168(6) Uani 1 1 d . . . . .
C8A C -0.2989(2) -0.0256(2) 0.19644(15) 0.0210(6) Uani 1 1 d . . . . .
C9 C -0.3732(3) -0.1231(2) 0.19166(17) 0.0267(7) Uani 1 1 d . . . . .
H9 H -0.3740 -0.1566 0.2305 0.032 Uiso 1 1 calc R U . . .
C10 C -0.4450(3) -0.1682(3) 0.12807(19) 0.0337(8) Uani 1 1 d . . . . .
H10 H -0.4974 -0.2343 0.1229 0.040 Uiso 1 1 calc R U . . .
C11 C -0.4429(3) -0.1190(3) 0.07076(18) 0.0369(9) Uani 1 1 d . . . . .
H11 H -0.4936 -0.1527 0.0276 0.044 Uiso 1 1 calc R U . . .
C12 C -0.3690(3) -0.0230(3) 0.07534(17) 0.0306(8) Uani 1 1 d . . . . .
H12 H -0.3679 0.0092 0.0359 0.037 Uiso 1 1 calc R U . . .
C12A C -0.2951(3) 0.0266(2) 0.13979(16) 0.0227(7) Uani 1 1 d . . . . .
C12B C -0.2087(2) 0.1241(2) 0.16443(15) 0.0205(6) Uani 1 1 d . . . . .
C12C C -0.1813(3) 0.2088(2) 0.12753(15) 0.0224(7) Uani 1 1 d . . . . .
C15 C -0.0274(2) 0.3014(2) 0.45661(14) 0.0171(6) Uani 1 1 d . . . . .
H15 H -0.0816 0.2576 0.4768 0.021 Uiso 1 1 calc R U . . .
C16 C 0.0598(2) 0.3955(2) 0.49257(14) 0.0165(6) Uani 1 1 d . . . . .
C18 C 0.2135(3) 0.5340(2) 0.48444(16) 0.0250(7) Uani 1 1 d . . . . .
H18 H 0.2645 0.5696 0.4590 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2283(3) 0.5737(2) 0.55033(17) 0.0265(7) Uani 1 1 d . . . . .
H19 H 0.2883 0.6354 0.5698 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1542(3) 0.5219(2) 0.58740(16) 0.0260(7) Uani 1 1 d . . . . .
H20 H 0.1620 0.5484 0.6324 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0686(3) 0.4311(2) 0.55860(15) 0.0219(6) Uani 1 1 d . . . . .
H21 H 0.0173 0.3943 0.5834 0.026 Uiso 1 1 calc R U . . .
Cl2 Cl 0.26623(6) 0.37903(5) 0.35196(4) 0.01990(15) Uani 1 1 d . . . . .
Cu2 Cu 0.28860(3) 0.23299(2) 0.39053(2) 0.01608(9) Uani 1 1 d . . . . .
C22 C -0.0108(3) 0.0763(3) 0.09094(15) 0.0269(7) Uani 1 1 d . . . . .
H22 H -0.0878 0.0305 0.0720 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0366(3) 0.1537(3) 0.05694(16) 0.0323(8) Uani 1 1 d . . . . .
H23 H -0.0075 0.1598 0.0143 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1475(3) 0.2221(3) 0.08451(17) 0.0318(8) Uani 1 1 d . . . . .
H24 H 0.1792 0.2755 0.0611 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2126(3) 0.2127(2) 0.14664(16) 0.0262(7) Uani 1 1 d . . . . .
H25 H 0.2886 0.2600 0.1658 0.031 Uiso 1 1 calc R U . . .
C25A C 0.1670(3) 0.1344(2) 0.18083(15) 0.0212(6) Uani 1 1 d . . . . .
C26 C 0.2402(3) 0.1223(2) 0.24655(14) 0.0192(6) Uani 1 1 d . . . . .
H26A H 0.2403 0.0564 0.2420 0.023 Uiso 1 1 calc R U . . .
H26B H 0.3204 0.1702 0.2538 0.023 Uiso 1 1 calc R U . . .
N27 N 0.2005(2) 0.13552(18) 0.30708(12) 0.0170(5) Uani 1 1 d . . . . .
C28 C 0.1054(2) 0.0686(2) 0.31263(14) 0.0152(6) Uani 1 1 d . . . . .
C28A C 0.0273(2) -0.0127(2) 0.26079(14) 0.0171(6) Uani 1 1 d . . . . .
N29 N -0.0470(2) -0.09687(17) 0.27779(12) 0.0191(5) Uani 1 1 d . . . . .
H29 H -0.0486 -0.1096 0.3196 0.023 Uiso 1 1 calc R U . . .
C29A C -0.1178(3) -0.1572(2) 0.21869(16) 0.0214(6) Uani 1 1 d . . . . .
C30 C -0.2041(3) -0.2508(2) 0.21077(18) 0.0280(7) Uani 1 1 d . . . . .
H30 H -0.2206 -0.2818 0.2493 0.034 Uiso 1 1 calc R U . . .
C31 C -0.2639(3) -0.2960(3) 0.14518(19) 0.0346(8) Uani 1 1 d . . . . .
H31 H -0.3241 -0.3590 0.1381 0.042 Uiso 1 1 calc R U . . .
C32 C -0.2375(3) -0.2505(3) 0.08866(19) 0.0366(9) Uani 1 1 d . . . . .
H32 H -0.2797 -0.2840 0.0439 0.044 Uiso 1 1 calc R U . . .
C33 C -0.1522(3) -0.1589(3) 0.09604(17) 0.0305(8) Uani 1 1 d . . . . .
H33 H -0.1352 -0.1295 0.0571 0.037 Uiso 1 1 calc R U . . .
C33A C -0.0908(3) -0.1093(2) 0.16246(15) 0.0231(7) Uani 1 1 d . . . . .
C33B C 0.0022(2) -0.0163(2) 0.18994(15) 0.0187(6) Uani 1 1 d . . . . .
C33C C 0.0544(3) 0.0650(2) 0.15338(15) 0.0204(6) Uani 1 1 d . . . . .
N34 N 0.0760(2) 0.07324(17) 0.37308(12) 0.0166(5) Uani 1 1 d . . . . .
H34 H 0.0124 0.0309 0.3803 0.020 Uiso 1 1 calc R U . . .
N35 N 0.1541(2) 0.14911(17) 0.42042(12) 0.0160(5) Uani 1 1 d . . . . .
C36 C 0.1447(2) 0.1710(2) 0.47982(14) 0.0166(6) Uani 1 1 d . . . . .
H36 H 0.0797 0.1359 0.4958 0.020 Uiso 1 1 calc R U . . .
C37 C 0.2443(2) 0.2556(2) 0.52036(14) 0.0173(6) Uani 1 1 d . . . . .
N38 N 0.3307(2) 0.29412(17) 0.48939(12) 0.0179(5) Uani 1 1 d . . . . .
C39 C 0.4248(3) 0.3715(2) 0.52246(16) 0.0226(6) Uani 1 1 d . . . . .
H39 H 0.4849 0.3983 0.5008 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4382(3) 0.4144(2) 0.58741(17) 0.0272(7) Uani 1 1 d . . . . .
H40 H 0.5060 0.4697 0.6097 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3509(3) 0.3751(2) 0.61909(16) 0.0266(7) Uani 1 1 d . . . . .
H41 H 0.3585 0.4031 0.6636 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2524(3) 0.2946(2) 0.58538(15) 0.0225(6) Uani 1 1 d . . . . .
H42 H 0.1916 0.2668 0.6064 0.027 Uiso 1 1 calc R U . . .
Cl3 Cl 0.46823(6) 0.25136(5) 0.38581(4) 0.02196(16) Uani 1 1 d . . . . .
Cu3 Cu 0.50531(3) 0.09410(3) 0.41450(2) 0.01824(9) Uani 1 1 d . . . . .
Cl4 Cl 0.68483(6) 0.15140(6) 0.40686(4) 0.02872(18) Uani 1 1 d . . . . .
C43 C 0.2761(3) -0.0125(3) 0.11145(16) 0.0309(8) Uani 1 1 d . . . . .
H43 H 0.1986 -0.0476 0.0855 0.037 Uiso 1 1 calc R U . . .
C44 C 0.3465(4) 0.0692(3) 0.08910(18) 0.0389(9) Uani 1 1 d . . . . .
H44 H 0.3167 0.0903 0.0482 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4593(4) 0.1198(3) 0.1261(2) 0.0428(10) Uani 1 1 d . . . . .
H45 H 0.5074 0.1751 0.1101 0.051 Uiso 1 1 calc R U . . .
C46 C 0.5028(3) 0.0907(3) 0.1862(2) 0.0382(9) Uani 1 1 d . . . . .
H46 H 0.5806 0.1262 0.2115 0.046 Uiso 1 1 calc R U . . .
C46A C 0.4334(3) 0.0098(2) 0.20977(17) 0.0280(7) Uani 1 1 d . . . . .
C47 C 0.4782(3) -0.0212(3) 0.27599(16) 0.0263(7) Uani 1 1 d . . . . .
H47A H 0.4609 -0.0916 0.2685 0.032 Uiso 1 1 calc R U . . .
H47B H 0.5628 0.0145 0.2916 0.032 Uiso 1 1 calc R U . . .
N48 N 0.4268(2) -0.00246(19) 0.32960(13) 0.0210(5) Uani 1 1 d . . . . .
C49 C 0.3199(3) -0.0577(2) 0.32539(15) 0.0188(6) Uani 1 1 d . . . . .
C49A C 0.2421(3) -0.1296(2) 0.26729(15) 0.0198(6) Uani 1 1 d . . . . .
N50 N 0.1479(2) -0.20910(18) 0.27227(12) 0.0198(5) Uani 1 1 d . . . . .
H50 H 0.1295 -0.2258 0.3104 0.024 Uiso 1 1 calc R U . . .
C50A C 0.0872(3) -0.2582(2) 0.20745(15) 0.0228(7) Uani 1 1 d . . . . .
C51 C -0.0121(3) -0.3438(2) 0.18751(17) 0.0281(7) Uani 1 1 d . . . . .
H51 H -0.0487 -0.3771 0.2200 0.034 Uiso 1 1 calc R U . . .
C52 C -0.0547(3) -0.3778(3) 0.11896(18) 0.0337(8) Uani 1 1 d . . . . .
H52 H -0.1242 -0.4345 0.1035 0.040 Uiso 1 1 calc R U . . .
C53 C 0.0018(3) -0.3308(3) 0.07089(17) 0.0337(8) Uani 1 1 d . . . . .
H53 H -0.0290 -0.3575 0.0239 0.040 Uiso 1 1 calc R U . . .
C54 C 0.1004(3) -0.2475(3) 0.09056(16) 0.0285(7) Uani 1 1 d . . . . .
H54 H 0.1386 -0.2166 0.0579 0.034 Uiso 1 1 calc R U . . .
C54A C 0.1439(3) -0.2084(2) 0.16064(16) 0.0241(7) Uani 1 1 d . . . . .
C54B C 0.2423(3) -0.1253(2) 0.19871(15) 0.0222(7) Uani 1 1 d . . . . .
C54C C 0.3192(3) -0.0436(2) 0.17239(16) 0.0261(7) Uani 1 1 d . . . . .
N55 N 0.2767(2) -0.04499(17) 0.37939(12) 0.0168(5) Uani 1 1 d . . . . .
H55 H 0.2044 -0.0769 0.3794 0.020 Uiso 1 1 calc R U . . .
N56 N 0.3562(2) 0.02129(17) 0.43214(12) 0.0164(5) Uani 1 1 d . . . . .
C57 C 0.3397(2) 0.0402(2) 0.49011(14) 0.0165(6) Uani 1 1 d . . . . .
H57 H 0.2687 0.0086 0.5012 0.020 Uiso 1 1 calc R U . . .
C58 C 0.4421(2) 0.1161(2) 0.53749(15) 0.0171(6) Uani 1 1 d . . . . .
N59 N 0.5384(2) 0.14707(17) 0.51485(12) 0.0183(5) Uani 1 1 d . . . . .
C60 C 0.6349(3) 0.2166(2) 0.55423(16) 0.0224(7) Uani 1 1 d . . . . .
H60 H 0.7025 0.2370 0.5386 0.027 Uiso 1 1 calc R U . . .
C61 C 0.6402(3) 0.2602(2) 0.61718(16) 0.0254(7) Uani 1 1 d . . . . .
H61 H 0.7098 0.3099 0.6441 0.030 Uiso 1 1 calc R U . . .
C62 C 0.5416(3) 0.2294(2) 0.63969(16) 0.0253(7) Uani 1 1 d . . . . .
H62 H 0.5426 0.2586 0.6823 0.030 Uiso 1 1 calc R U . . .
C63 C 0.4407(3) 0.1556(2) 0.59980(15) 0.0210(6) Uani 1 1 d . . . . .
H63 H 0.3727 0.1329 0.6150 0.025 Uiso 1 1 calc R U . . .
Cl5 Cl -0.15581(6) -0.02134(5) 0.40282(4) 0.02241(16) Uani 1 1 d . . . . .
Cl6 Cl 0.05404(6) -0.18701(5) 0.40455(4) 0.02246(16) Uani 1 1 d . . . . .
C66 C 0.5862(8) 0.3466(7) 0.2636(5) 0.0548(8) Uani 0.5 1 d . . P A 1
H66A H 0.5189 0.3133 0.2246 0.082 Uiso 0.5 1 calc R U P A 1
H66B H 0.5718 0.3933 0.2913 0.082 Uiso 0.5 1 calc R U P A 1
H66C H 0.6004 0.2986 0.2917 0.082 Uiso 0.5 1 calc R U P A 1
C65 C 0.7587(8) 0.3641(7) 0.2221(5) 0.0548(8) Uani 0.5 1 d . . P A 1
H65A H 0.8002 0.3461 0.2625 0.082 Uiso 0.5 1 calc R U P A 1
H65B H 0.8138 0.4153 0.2042 0.082 Uiso 0.5 1 calc R U P A 1
H65C H 0.7162 0.3069 0.1869 0.082 Uiso 0.5 1 calc R U P A 1
O3 O 0.6304(6) 0.5350(5) 0.2299(4) 0.0548(8) Uani 0.5 1 d . . P A 1
C64X C 0.6088(9) 0.4128(7) 0.2543(5) 0.0548(8) Uani 0.5 1 d . . P A 2
H64X H 0.5593 0.3703 0.2777 0.066 Uiso 0.5 1 calc R U P A 2
C66X C 0.7109(9) 0.3044(6) 0.2644(5) 0.0548(8) Uani 0.5 1 d . . P A 2
H66D H 0.6527 0.2659 0.2867 0.082 Uiso 0.5 1 calc R U P A 2
H66E H 0.7873 0.3277 0.2968 0.082 Uiso 0.5 1 calc R U P A 2
H66F H 0.7087 0.2637 0.2247 0.082 Uiso 0.5 1 calc R U P A 2
O3X O 0.5989(6) 0.4946(5) 0.2357(4) 0.0548(8) Uani 0.5 1 d . . P A 2
C64 C 0.6889(8) 0.4921(6) 0.2215(5) 0.0548(8) Uani 0.5 1 d . . P A 1
H64 H 0.7473 0.5251 0.1999 0.066 Uiso 0.5 1 calc R U P A 1
C65X C 0.7702(8) 0.4426(7) 0.2065(5) 0.0548(8) Uani 0.5 1 d . . P A 2
H65D H 0.7521 0.4042 0.1620 0.082 Uiso 0.5 1 calc R U P A 2
H65E H 0.8446 0.4474 0.2348 0.082 Uiso 0.5 1 calc R U P A 2
H65F H 0.7740 0.5080 0.1997 0.082 Uiso 0.5 1 calc R U P A 2
N1 N 0.6844(3) 0.3970(2) 0.23936(16) 0.0399(8) Uani 1 1 d . . . . .
N2 N 0.3114(3) 0.5554(3) 0.16580(19) 0.0566(10) Uani 1 1 d D . . . .
C1AA C 0.2569(4) 0.6190(3) 0.1708(3) 0.0579(12) Uani 1 1 d . . . . .
H1AA H 0.2577 0.6549 0.1313 0.087 Uiso 1 1 d R U . . .
H1AB H 0.1772 0.5818 0.1717 0.087 Uiso 1 1 d R U . . .
H1AC H 0.2982 0.6651 0.2130 0.087 Uiso 1 1 d R U . . .
O5 O 0.2268(9) 0.4791(7) 0.0543(6) 0.0359(15) Uiso 0.3 1 d D . P B 2
C67 C 0.275(7) 0.479(3) 0.1163(14) 0.078(5) Uani 0.3 1 d D . P B 2
H67 H 0.2923 0.4231 0.1250 0.094 Uiso 0.3 1 d R U P B 2
C6B C 0.3747(7) 0.5473(6) 0.2347(4) 0.0613(19) Uani 0.6 1 d D . P B 2
H6BA H 0.4330 0.6116 0.2568 0.092 Uiso 0.6 1 d R U P B 2
H6BB H 0.3200 0.5223 0.2622 0.092 Uiso 0.6 1 d R U P B 2
H6BC H 0.4122 0.5026 0.2307 0.092 Uiso 0.6 1 d R U P B 2
O1 O -0.5095(8) -0.5369(7) 0.0319(5) 0.0270(11) Uiso 0.25 1 d . . P C -3
H1A H -0.4861 -0.5810 0.0477 0.040 Uiso 0.25 1 d R U P C -3
H1B H -0.5759 -0.5529 0.0407 0.040 Uiso 0.25 1 d R U P C -3
O2 O -0.5454(8) -0.4296(7) -0.0187(5) 0.0270(11) Uiso 0.25 1 d . . P D -2
H2A H -0.5503 -0.3874 0.0096 0.040 Uiso 0.25 1 d R U P D -2
H2B H -0.5721 -0.4217 -0.0605 0.040 Uiso 0.25 1 d R U P D -2
O1AA O 0.5119(9) 0.3603(8) 0.0736(6) 0.041(2) Uiso 0.25 1 d . . P . .
H1AD H 0.5315 0.3675 0.1181 0.062 Uiso 0.25 1 d R U P . .
H1AE H 0.4906 0.2995 0.0577 0.062 Uiso 0.25 1 d R U P . .
C6A C 0.4360(8) 0.5844(10) 0.2036(6) 0.0613(19) Uani 0.4 1 d D . P B 1
H6A H 0.4626 0.5335 0.2070 0.074 Uiso 0.4 1 d R U P B 1
C6 C 0.284(3) 0.4968(12) 0.1062(5) 0.078(5) Uani 0.7 1 d D . P B 1
H6B H 0.2014 0.4577 0.0865 0.117 Uiso 0.4 1 d R U P B 1
H6C H 0.3117 0.5462 0.0770 0.117 Uiso 0.4 1 d R U P B 1
H6D H 0.3257 0.4544 0.1093 0.117 Uiso 0.4 1 d R U P B 1
H6E H 0.3377 0.4707 0.1008 0.094 Uiso 0.3 1 d R U P B 1
O4 O 0.2097(9) 0.5002(7) 0.0542(5) 0.0359(15) Uiso 0.3 1 d D . P B 1
O6 O 0.5087(11) 0.6698(9) 0.2332(5) 0.109(4) Uani 0.4 1 d . . P B 1
O2AA O -0.5190(8) -0.5120(8) 0.0064(6) 0.0270(11) Uiso 0.25 1 d . . P E -1
H2AA H -0.4986 -0.5090 0.0507 0.040 Uiso 0.25 1 d R U P E -1
H2AB H -0.5239 -0.5669 -0.0127 0.040 Uiso 0.25 1 d R U P E -1
O3AA O -0.5513(8) -0.3919(7) -0.0407(5) 0.0270(11) Uiso 0.25 1 d . . P F -1
H3AA H -0.5546 -0.3451 -0.0158 0.040 Uiso 0.25 1 d R U P F -1
H3AB H -0.5751 -0.3878 -0.0838 0.040 Uiso 0.25 1 d R U P F -1


_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 N14 1.991(2) . ?
Cu1 N6 1.994(2) . ?
Cu1 N17 2.044(2) . ?
Cu1 Cl1 2.2685(8) . ?
Cu1 Cl2 2.4382(7) . ?
N6 C7 1.291(4) . ?
N6 C5 1.474(4) . ?
N8 C8A 1.374(4) . ?
N8 C7A 1.377(4) . ?
N8 H8 0.8800 . ?
N13 N14 1.353(3) . ?
N13 C7 1.388(4) . ?
N13 H13 0.8800 . ?
N14 C15 1.280(4) . ?
N17 C18 1.336(4) . ?
N17 C16 1.360(4) . ?
C1 C2 1.386(5) . ?
C1 C12C 1.410(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C4A 1.395(5) . ?
C4 H4 0.9500 . ?
C4A C12C 1.406(4) . ?
C4A C5 1.504(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C7A 1.446(4) . ?
C7A C12B 1.397(4) . ?
C8A C9 1.397(4) . ?
C8A C12A 1.414(5) . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(5) . ?
C11 H11 0.9500 . ?
C12 C12A 1.410(4) . ?
C12 H12 0.9500 . ?
C12A C12B 1.445(4) . ?
C12B C12C 1.466(4) . ?
C15 C16 1.459(4) . ?
C15 H15 0.9500 . ?
C16 C21 1.387(4) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
Cl2 Cu2 2.4492(8) . ?
Cu2 N35 1.975(2) . ?
Cu2 N27 1.990(2) . ?
Cu2 N38 2.034(2) . ?
Cu2 Cl3 2.2781(8) . ?
C22 C23 1.384(5) . ?
C22 C33C 1.408(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 C25A 1.391(4) . ?
C25 H25 0.9500 . ?
C25A C33C 1.401(4) . ?
C25A C26 1.510(4) . ?
C26 N27 1.475(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N27 C28 1.297(4) . ?
C28 N34 1.375(4) . ?
C28 C28A 1.446(4) . ?
C28A N29 1.380(4) . ?
C28A C33B 1.393(4) . ?
N29 C29A 1.371(4) . ?
N29 H29 0.8800 . ?
C29A C30 1.398(4) . ?
C29A C33A 1.414(4) . ?
C30 C31 1.374(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(5) . ?
C32 H32 0.9500 . ?
C33 C33A 1.408(4) . ?
C33 H33 0.9500 . ?
C33A C33B 1.438(4) . ?
C33B C33C 1.472(4) . ?
N34 N35 1.355(3) . ?
N34 H34 0.8800 . ?
N35 C36 1.284(4) . ?
C36 C37 1.464(4) . ?
C36 H36 0.9500 . ?
C37 N38 1.364(4) . ?
C37 C42 1.389(4) . ?
N38 C39 1.333(4) . ?
C39 C40 1.389(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
Cl3 Cu3 2.6404(8) . ?
Cu3 N56 1.959(2) . ?
Cu3 N48 1.995(3) . ?
Cu3 N59 2.044(2) . ?
Cu3 Cl4 2.2116(8) . ?
C43 C44 1.388(5) . ?
C43 C54C 1.407(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(5) . ?
C45 H45 0.9500 . ?
C46 C46A 1.388(5) . ?
C46 H46 0.9500 . ?
C46A C54C 1.398(5) . ?
C46A C47 1.501(4) . ?
C47 N48 1.475(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N48 C49 1.302(4) . ?
C49 N55 1.382(4) . ?
C49 C49A 1.448(4) . ?
C49A N50 1.375(4) . ?
C49A C54B 1.397(4) . ?
N50 C50A 1.378(4) . ?
N50 H50 0.8800 . ?
C50A C51 1.393(5) . ?
C50A C54A 1.402(4) . ?
C51 C52 1.370(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.408(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.369(5) . ?
C53 H53 0.9500 . ?
C54 C54A 1.414(4) . ?
C54 H54 0.9500 . ?
C54A C54B 1.431(5) . ?
C54B C54C 1.467(5) . ?
N55 N56 1.353(3) . ?
N55 H55 0.8800 . ?
N56 C57 1.286(4) . ?
C57 C58 1.471(4) . ?
C57 H57 0.9500 . ?
C58 N59 1.358(4) . ?
C58 C63 1.384(4) . ?
N59 C60 1.335(4) . ?
C60 C61 1.389(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.393(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C66 N1 1.428(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C65 N1 1.348(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O3 C64 1.206(11) . ?
C64X N1 1.197(9) . ?
C64X O3X 1.340(12) . ?
C64X H64X 0.9500 . ?
C66X N1 1.625(10) . ?
C66X H66D 0.9800 . ?
C66X H66E 0.9800 . ?
C66X H66F 0.9800 . ?
C64 N1 1.466(10) . ?
C64 H64 0.9500 . ?
C65X N1 1.402(9) . ?
C65X H65D 0.9800 . ?
C65X H65E 0.9800 . ?
C65X H65F 0.9800 . ?
N2 C67 1.357(11) . ?
N2 C6 1.358(8) . ?
N2 C1AA 1.403(5) . ?
N2 C6B 1.484(7) . ?
N2 C6A 1.508(9) . ?
C1AA H1AA 0.9804 . ?
C1AA H1AB 0.9799 . ?
C1AA H1AC 0.9798 . ?
O5 C67 1.273(14) . ?
C67 H67 0.9500 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9798 . ?
C6B H6BC 0.9800 . ?
O1 H1A 0.8699 . ?
O1 H1B 0.8700 . ?
O2 H2A 0.8702 . ?
O2 H2B 0.8700 . ?
O1AA H1AD 0.8702 . ?
O1AA H1AE 0.8699 . ?
C6A O6 1.285(16) . ?
C6A H6A 0.9500 . ?
C6 O4 1.271(13) . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9797 . ?
C6 H6D 0.9799 . ?
C6 H6E 0.9497 . ?
O4 H6B 0.9257 . ?
O4 H6C 1.2044 . ?
O2AA H2AA 0.8702 . ?
O2AA H2AB 0.8702 . ?
O3AA H3AA 0.8701 . ?
O3AA H3AB 0.8699 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N14 Cu1 N6 78.75(10) . . ?
N14 Cu1 N17 77.92(9) . . ?
N6 Cu1 N17 156.63(10) . . ?
N14 Cu1 Cl1 135.49(7) . . ?
N6 Cu1 Cl1 100.37(7) . . ?
N17 Cu1 Cl1 95.31(7) . . ?
N14 Cu1 Cl2 119.17(7) . . ?
N6 Cu1 Cl2 94.14(7) . . ?
N17 Cu1 Cl2 98.32(7) . . ?
Cl1 Cu1 Cl2 105.32(3) . . ?
C7 N6 C5 118.3(2) . . ?
C7 N6 Cu1 115.20(19) . . ?
C5 N6 Cu1 125.60(19) . . ?
C8A N8 C7A 108.7(2) . . ?
C8A N8 H8 125.7 . . ?
C7A N8 H8 125.7 . . ?
N14 N13 C7 113.6(2) . . ?
N14 N13 H13 123.2 . . ?
C7 N13 H13 123.2 . . ?
C15 N14 N13 125.2(2) . . ?
C15 N14 Cu1 119.5(2) . . ?
N13 N14 Cu1 114.90(17) . . ?
C18 N17 C16 118.5(3) . . ?
C18 N17 Cu1 127.4(2) . . ?
C16 N17 Cu1 113.84(19) . . ?
C2 C1 C12C 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
C12C C1 H1 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C4A 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C4A C4 H4 119.3 . . ?
C4 C4A C12C 119.9(3) . . ?
C4 C4A C5 119.9(3) . . ?
C12C C4A C5 120.1(3) . . ?
N6 C5 C4A 113.5(2) . . ?
N6 C5 H5A 108.9 . . ?
C4A C5 H5A 108.9 . . ?
N6 C5 H5B 108.9 . . ?
C4A C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N6 C7 N13 117.5(3) . . ?
N6 C7 C7A 126.7(3) . . ?
N13 C7 C7A 115.9(3) . . ?
N8 C7A C12B 110.3(3) . . ?
N8 C7A C7 121.4(3) . . ?
C12B C7A C7 127.7(3) . . ?
N8 C8A C9 128.5(3) . . ?
N8 C8A C12A 108.4(3) . . ?
C9 C8A C12A 123.2(3) . . ?
C10 C9 C8A 116.8(3) . . ?
C10 C9 H9 121.6 . . ?
C8A C9 H9 121.6 . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C12A 118.7(3) . . ?
C11 C12 H12 120.7 . . ?
C12A C12 H12 120.7 . . ?
C12 C12A C8A 118.1(3) . . ?
C12 C12A C12B 134.6(3) . . ?
C8A C12A C12B 107.2(3) . . ?
C7A C12B C12A 105.4(3) . . ?
C7A C12B C12C 125.9(3) . . ?
C12A C12B C12C 128.3(3) . . ?
C4A C12C C1 118.2(3) . . ?
C4A C12C C12B 122.0(3) . . ?
C1 C12C C12B 119.8(3) . . ?
N14 C15 C16 113.6(3) . . ?
N14 C15 H15 123.2 . . ?
C16 C15 H15 123.2 . . ?
N17 C16 C21 122.2(3) . . ?
N17 C16 C15 114.5(2) . . ?
C21 C16 C15 123.3(3) . . ?
N17 C18 C19 122.5(3) . . ?
N17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 118.3(3) . . ?
C20 C21 H21 120.9 . . ?
C16 C21 H21 120.9 . . ?
Cu1 Cl2 Cu2 114.12(3) . . ?
N35 Cu2 N27 79.39(10) . . ?
N35 Cu2 N38 78.63(10) . . ?
N27 Cu2 N38 157.73(10) . . ?
N35 Cu2 Cl3 142.94(7) . . ?
N27 Cu2 Cl3 97.55(7) . . ?
N38 Cu2 Cl3 97.81(7) . . ?
N35 Cu2 Cl2 111.29(7) . . ?
N27 Cu2 Cl2 101.53(7) . . ?
N38 Cu2 Cl2 89.74(7) . . ?
Cl3 Cu2 Cl2 105.53(3) . . ?
C23 C22 C33C 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C33C C22 H22 119.8 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C25A C25 C24 120.4(3) . . ?
C25A C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C25A C33C 120.1(3) . . ?
C25 C25A C26 120.0(3) . . ?
C33C C25A C26 119.9(3) . . ?
N27 C26 C25A 113.4(2) . . ?
N27 C26 H26A 108.9 . . ?
C25A C26 H26A 108.9 . . ?
N27 C26 H26B 108.9 . . ?
C25A C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 N27 C26 117.8(2) . . ?
C28 N27 Cu2 114.14(19) . . ?
C26 N27 Cu2 127.21(19) . . ?
N27 C28 N34 118.1(3) . . ?
N27 C28 C28A 125.6(3) . . ?
N34 C28 C28A 116.3(2) . . ?
N29 C28A C33B 109.9(3) . . ?
N29 C28A C28 121.2(3) . . ?
C33B C28A C28 128.4(3) . . ?
C29A N29 C28A 108.6(2) . . ?
C29A N29 H29 125.7 . . ?
C28A N29 H29 125.7 . . ?
N29 C29A C30 128.9(3) . . ?
N29 C29A C33A 108.5(3) . . ?
C30 C29A C33A 122.6(3) . . ?
C31 C30 C29A 117.4(3) . . ?
C31 C30 H30 121.3 . . ?
C29A C30 H30 121.3 . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C33A 118.8(3) . . ?
C32 C33 H33 120.6 . . ?
C33A C33 H33 120.6 . . ?
C33 C33A C29A 118.3(3) . . ?
C33 C33A C33B 134.7(3) . . ?
C29A C33A C33B 107.0(3) . . ?
C28A C33B C33A 106.0(3) . . ?
C28A C33B C33C 125.1(3) . . ?
C33A C33B C33C 128.6(3) . . ?
C25A C33C C22 118.7(3) . . ?
C25A C33C C33B 121.3(3) . . ?
C22 C33C C33B 119.9(3) . . ?
N35 N34 C28 113.7(2) . . ?
N35 N34 H34 123.2 . . ?
C28 N34 H34 123.2 . . ?
C36 N35 N34 125.6(2) . . ?
C36 N35 Cu2 119.6(2) . . ?
N34 N35 Cu2 114.71(17) . . ?
N35 C36 C37 113.2(3) . . ?
N35 C36 H36 123.4 . . ?
C37 C36 H36 123.4 . . ?
N38 C37 C42 121.7(3) . . ?
N38 C37 C36 114.7(2) . . ?
C42 C37 C36 123.6(3) . . ?
C39 N38 C37 118.9(3) . . ?
C39 N38 Cu2 127.4(2) . . ?
C37 N38 Cu2 113.26(19) . . ?
N38 C39 C40 122.4(3) . . ?
N38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 119.6(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 118.7(3) . . ?
C41 C42 H42 120.7 . . ?
C37 C42 H42 120.7 . . ?
Cu2 Cl3 Cu3 111.06(3) . . ?
N56 Cu3 N48 79.51(10) . . ?
N56 Cu3 N59 79.20(10) . . ?
N48 Cu3 N59 156.41(10) . . ?
N56 Cu3 Cl4 166.91(7) . . ?
N48 Cu3 Cl4 100.42(7) . . ?
N59 Cu3 Cl4 98.02(7) . . ?
N56 Cu3 Cl3 96.37(7) . . ?
N48 Cu3 Cl3 106.29(7) . . ?
N59 Cu3 Cl3 86.09(7) . . ?
Cl4 Cu3 Cl3 96.20(3) . . ?
C44 C43 C54C 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C54C C43 H43 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C46A 120.3(4) . . ?
C45 C46 H46 119.8 . . ?
C46A C46 H46 119.8 . . ?
C46 C46A C54C 120.3(3) . . ?
C46 C46A C47 121.0(3) . . ?
C54C C46A C47 118.7(3) . . ?
N48 C47 C46A 111.9(3) . . ?
N48 C47 H47A 109.2 . . ?
C46A C47 H47A 109.2 . . ?
N48 C47 H47B 109.2 . . ?
C46A C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C49 N48 C47 118.6(3) . . ?
C49 N48 Cu3 113.7(2) . . ?
C47 N48 Cu3 127.5(2) . . ?
N48 C49 N55 117.7(3) . . ?
N48 C49 C49A 124.6(3) . . ?
N55 C49 C49A 117.7(3) . . ?
N50 C49A C54B 109.7(3) . . ?
N50 C49A C49 123.0(3) . . ?
C54B C49A C49 126.9(3) . . ?
C49A N50 C50A 108.5(3) . . ?
C49A N50 H50 125.8 . . ?
C50A N50 H50 125.8 . . ?
N50 C50A C51 129.0(3) . . ?
N50 C50A C54A 108.4(3) . . ?
C51 C50A C54A 122.6(3) . . ?
C52 C51 C50A 117.1(3) . . ?
C52 C51 H51 121.4 . . ?
C50A C51 H51 121.4 . . ?
C51 C52 C53 121.6(3) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C54 C53 C52 121.3(3) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C54A 118.4(3) . . ?
C53 C54 H54 120.8 . . ?
C54A C54 H54 120.8 . . ?
C50A C54A C54 119.0(3) . . ?
C50A C54A C54B 107.5(3) . . ?
C54 C54A C54B 133.5(3) . . ?
C49A C54B C54A 105.9(3) . . ?
C49A C54B C54C 125.4(3) . . ?
C54A C54B C54C 128.1(3) . . ?
C46A C54C C43 118.6(3) . . ?
C46A C54C C54B 121.0(3) . . ?
C43 C54C C54B 120.1(3) . . ?
N56 N55 C49 113.5(2) . . ?
N56 N55 H55 123.3 . . ?
C49 N55 H55 123.3 . . ?
C57 N56 N55 125.2(2) . . ?
C57 N56 Cu3 119.7(2) . . ?
N55 N56 Cu3 115.07(17) . . ?
N56 C57 C58 113.0(3) . . ?
N56 C57 H57 123.5 . . ?
C58 C57 H57 123.5 . . ?
N59 C58 C63 121.9(3) . . ?
N59 C58 C57 115.1(2) . . ?
C63 C58 C57 123.0(3) . . ?
C60 N59 C58 119.1(3) . . ?
C60 N59 Cu3 127.7(2) . . ?
C58 N59 Cu3 112.31(19) . . ?
N59 C60 C61 122.4(3) . . ?
N59 C60 H60 118.8 . . ?
C61 C60 H60 118.8 . . ?
C62 C61 C60 118.4(3) . . ?
C62 C61 H61 120.8 . . ?
C60 C61 H61 120.8 . . ?
C61 C62 C63 119.9(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 C62 118.3(3) . . ?
C58 C63 H63 120.8 . . ?
C62 C63 H63 120.8 . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C65 H65A 109.5 . . ?
N1 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N1 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N1 C64X O3X 115.5(8) . . ?
N1 C64X H64X 122.3 . . ?
O3X C64X H64X 122.3 . . ?
N1 C66X H66D 109.5 . . ?
N1 C66X H66E 109.5 . . ?
H66D C66X H66E 109.5 . . ?
N1 C66X H66F 109.5 . . ?
H66D C66X H66F 109.5 . . ?
H66E C66X H66F 109.5 . . ?
O3 C64 N1 130.3(8) . . ?
O3 C64 H64 114.8 . . ?
N1 C64 H64 114.8 . . ?
N1 C65X H65D 109.5 . . ?
N1 C65X H65E 109.5 . . ?
H65D C65X H65E 109.5 . . ?
N1 C65X H65F 109.5 . . ?
H65D C65X H65F 109.5 . . ?
H65E C65X H65F 109.5 . . ?
C64X N1 C65X 136.8(7) . . ?
C65 N1 C66 129.4(6) . . ?
C65 N1 C64 118.3(6) . . ?
C66 N1 C64 111.6(6) . . ?
C64X N1 C66X 119.8(6) . . ?
C65X N1 C66X 103.3(5) . . ?
C67 N2 C1AA 126.3(19) . . ?
C6 N2 C1AA 120.2(8) . . ?
C67 N2 C6B 116.9(10) . . ?
C1AA N2 C6B 110.5(5) . . ?
C6 N2 C6A 110.7(14) . . ?
C1AA N2 C6A 120.5(6) . . ?
N2 C1AA H1AA 109.5 . . ?
N2 C1AA H1AB 109.7 . . ?
H1AA C1AA H1AB 109.5 . . ?
N2 C1AA H1AC 109.2 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
O5 C67 N2 122.8(18) . . ?
O5 C67 H67 115.3 . . ?
N2 C67 H67 121.5 . . ?
N2 C6B H6BA 109.6 . . ?
N2 C6B H6BB 108.9 . . ?
H6BA C6B H6BB 109.5 . . ?
N2 C6B H6BC 109.9 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
H1A O1 H1B 103.8 . . ?
H2A O2 H2B 109.5 . . ?
H1AD O1AA H1AE 109.5 . . ?
O6 C6A N2 127.0(11) . . ?
O6 C6A H6A 116.8 . . ?
N2 C6A H6A 116.2 . . ?
O4 C6 N2 120.3(13) . . ?
O4 C6 H6B 46.4 . . ?
N2 C6 H6B 115.3 . . ?
O4 C6 H6C 63.2 . . ?
N2 C6 H6C 99.7 . . ?
H6B C6 H6C 109.5 . . ?
O4 C6 H6D 126.9 . . ?
N2 C6 H6D 112.8 . . ?
H6B C6 H6D 109.5 . . ?
H6C C6 H6D 109.5 . . ?
O4 C6 H6E 120.2 . . ?
N2 C6 H6E 116.5 . . ?
H6B C6 H6E 119.3 . . ?
H6C C6 H6E 90.8 . . ?
H6D C6 H6E 18.8 . . ?
C6 O4 H6B 50.0 . . ?
C6 O4 H6C 46.5 . . ?
H6B O4 H6C 96.5 . . ?
H2AA O2AA H2AB 109.5 . . ?
H3AA O3AA H3AB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N13 N14 C15 170.6(3) . . . . ?
C7 N13 N14 Cu1 -2.1(3) . . . . ?
C12C C1 C2 C3 -1.0(5) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C4A 1.3(5) . . . . ?
C3 C4 C4A C12C -1.4(5) . . . . ?
C3 C4 C4A C5 175.0(3) . . . . ?
C7 N6 C5 C4A 71.1(3) . . . . ?
Cu1 N6 C5 C4A -120.2(2) . . . . ?
C4 C4A C5 N6 116.0(3) . . . . ?
C12C C4A C5 N6 -67.6(4) . . . . ?
C5 N6 C7 N13 170.0(2) . . . . ?
Cu1 N6 C7 N13 0.1(3) . . . . ?
C5 N6 C7 C7A -11.0(4) . . . . ?
Cu1 N6 C7 C7A 179.1(2) . . . . ?
N14 N13 C7 N6 1.3(4) . . . . ?
N14 N13 C7 C7A -177.8(2) . . . . ?
C8A N8 C7A C12B 1.6(3) . . . . ?
C8A N8 C7A C7 173.2(2) . . . . ?
N6 C7 C7A N8 160.7(3) . . . . ?
N13 C7 C7A N8 -20.3(4) . . . . ?
N6 C7 C7A C12B -29.2(5) . . . . ?
N13 C7 C7A C12B 149.8(3) . . . . ?
C7A N8 C8A C9 179.2(3) . . . . ?
C7A N8 C8A C12A -1.2(3) . . . . ?
N8 C8A C9 C10 179.4(3) . . . . ?
C12A C8A C9 C10 -0.2(4) . . . . ?
C8A C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C10 C11 C12 C12A -0.8(5) . . . . ?
C11 C12 C12A C8A 1.2(4) . . . . ?
C11 C12 C12A C12B -179.9(3) . . . . ?
N8 C8A C12A C12 179.6(3) . . . . ?
C9 C8A C12A C12 -0.8(4) . . . . ?
N8 C8A C12A C12B 0.4(3) . . . . ?
C9 C8A C12A C12B -179.9(3) . . . . ?
N8 C7A C12B C12A -1.2(3) . . . . ?
C7 C7A C12B C12A -172.2(3) . . . . ?
N8 C7A C12B C12C 171.9(3) . . . . ?
C7 C7A C12B C12C 0.9(5) . . . . ?
C12 C12A C12B C7A -178.5(3) . . . . ?
C8A C12A C12B C7A 0.5(3) . . . . ?
C12 C12A C12B C12C 8.6(6) . . . . ?
C8A C12A C12B C12C -172.4(3) . . . . ?
C4 C4A C12C C1 0.2(4) . . . . ?
C5 C4A C12C C1 -176.1(3) . . . . ?
C4 C4A C12C C12B -178.0(3) . . . . ?
C5 C4A C12C C12B 5.7(4) . . . . ?
C2 C1 C12C C4A 1.0(4) . . . . ?
C2 C1 C12C C12B 179.2(3) . . . . ?
C7A C12B C12C C4A 28.8(4) . . . . ?
C12A C12B C12C C4A -159.6(3) . . . . ?
C7A C12B C12C C1 -149.3(3) . . . . ?
C12A C12B C12C C1 22.2(5) . . . . ?
N13 N14 C15 C16 -178.2(2) . . . . ?
Cu1 N14 C15 C16 -5.8(3) . . . . ?
C18 N17 C16 C21 2.9(4) . . . . ?
Cu1 N17 C16 C21 -171.8(2) . . . . ?
C18 N17 C16 C15 -179.2(3) . . . . ?
Cu1 N17 C16 C15 6.2(3) . . . . ?
N14 C15 C16 N17 -0.5(4) . . . . ?
N14 C15 C16 C21 177.4(3) . . . . ?
C16 N17 C18 C19 -2.1(4) . . . . ?
Cu1 N17 C18 C19 171.8(2) . . . . ?
N17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C16 -0.5(5) . . . . ?
N17 C16 C21 C20 -1.6(4) . . . . ?
C15 C16 C21 C20 -179.4(3) . . . . ?
C33C C22 C23 C24 -1.5(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C25A 0.5(5) . . . . ?
C24 C25 C25A C33C -0.9(5) . . . . ?
C24 C25 C25A C26 177.2(3) . . . . ?
C25 C25A C26 N27 112.9(3) . . . . ?
C33C C25A C26 N27 -69.0(4) . . . . ?
C25A C26 N27 C28 70.7(3) . . . . ?
C25A C26 N27 Cu2 -120.8(2) . . . . ?
C26 N27 C28 N34 171.1(2) . . . . ?
Cu2 N27 C28 N34 1.1(3) . . . . ?
C26 N27 C28 C28A -7.7(4) . . . . ?
Cu2 N27 C28 C28A -177.6(2) . . . . ?
N27 C28 C28A N29 156.6(3) . . . . ?
N34 C28 C28A N29 -22.2(4) . . . . ?
N27 C28 C28A C33B -33.1(5) . . . . ?
N34 C28 C28A C33B 148.2(3) . . . . ?
C33B C28A N29 C29A 2.2(3) . . . . ?
C28 C28A N29 C29A 174.2(2) . . . . ?
C28A N29 C29A C30 178.2(3) . . . . ?
C28A N29 C29A C33A -1.9(3) . . . . ?
N29 C29A C30 C31 179.6(3) . . . . ?
C33A C29A C30 C31 -0.4(5) . . . . ?
C29A C30 C31 C32 1.3(5) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
C31 C32 C33 C33A -0.6(5) . . . . ?
C32 C33 C33A C29A 1.5(5) . . . . ?
C32 C33 C33A C33B 179.0(3) . . . . ?
N29 C29A C33A C33 179.0(3) . . . . ?
C30 C29A C33A C33 -1.0(4) . . . . ?
N29 C29A C33A C33B 0.9(3) . . . . ?
C30 C29A C33A C33B -179.2(3) . . . . ?
N29 C28A C33B C33A -1.6(3) . . . . ?
C28 C28A C33B C33A -172.9(3) . . . . ?
N29 C28A C33B C33C 172.5(3) . . . . ?
C28 C28A C33B C33C 1.2(5) . . . . ?
C33 C33A C33B C28A -177.3(3) . . . . ?
C29A C33A C33B C28A 0.5(3) . . . . ?
C33 C33A C33B C33C 8.9(6) . . . . ?
C29A C33A C33B C33C -173.4(3) . . . . ?
C25 C25A C33C C22 0.1(4) . . . . ?
C26 C25A C33C C22 -178.0(3) . . . . ?
C25 C25A C33C C33B -177.3(3) . . . . ?
C26 C25A C33C C33B 4.6(4) . . . . ?
C23 C22 C33C C25A 1.1(4) . . . . ?
C23 C22 C33C C33B 178.6(3) . . . . ?
C28A C33B C33C C25A 31.0(4) . . . . ?
C33A C33B C33C C25A -156.3(3) . . . . ?
C28A C33B C33C C22 -146.4(3) . . . . ?
C33A C33B C33C C22 26.3(4) . . . . ?
N27 C28 N34 N35 -0.9(4) . . . . ?
C28A C28 N34 N35 178.0(2) . . . . ?
C28 N34 N35 C36 177.6(3) . . . . ?
C28 N34 N35 Cu2 0.2(3) . . . . ?
N34 N35 C36 C37 178.5(2) . . . . ?
Cu2 N35 C36 C37 -4.2(3) . . . . ?
N35 C36 C37 N38 -2.1(4) . . . . ?
N35 C36 C37 C42 178.1(3) . . . . ?
C42 C37 N38 C39 -0.4(4) . . . . ?
C36 C37 N38 C39 179.8(2) . . . . ?
C42 C37 N38 Cu2 -173.2(2) . . . . ?
C36 C37 N38 Cu2 7.0(3) . . . . ?
C37 N38 C39 C40 0.0(4) . . . . ?
Cu2 N38 C39 C40 171.8(2) . . . . ?
N38 C39 C40 C41 0.3(5) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C40 C41 C42 C37 0.1(5) . . . . ?
N38 C37 C42 C41 0.3(4) . . . . ?
C36 C37 C42 C41 -179.9(3) . . . . ?
C54C C43 C44 C45 0.7(5) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C44 C45 C46 C46A 0.3(6) . . . . ?
C45 C46 C46A C54C 0.8(5) . . . . ?
C45 C46 C46A C47 -178.3(3) . . . . ?
C46 C46A C47 N48 109.0(3) . . . . ?
C54C C46A C47 N48 -70.2(4) . . . . ?
C46A C47 N48 C49 72.9(4) . . . . ?
C46A C47 N48 Cu3 -112.0(3) . . . . ?
C47 N48 C49 N55 174.0(3) . . . . ?
Cu3 N48 C49 N55 -1.8(3) . . . . ?
C47 N48 C49 C49A -7.9(4) . . . . ?
Cu3 N48 C49 C49A 176.3(2) . . . . ?
N48 C49 C49A N50 155.5(3) . . . . ?
N55 C49 C49A N50 -26.4(4) . . . . ?
N48 C49 C49A C54B -31.6(5) . . . . ?
N55 C49 C49A C54B 146.5(3) . . . . ?
C54B C49A N50 C50A 1.1(3) . . . . ?
C49 C49A N50 C50A 175.1(3) . . . . ?
C49A N50 C50A C51 178.3(3) . . . . ?
C49A N50 C50A C54A -0.3(3) . . . . ?
N50 C50A C51 C52 -179.4(3) . . . . ?
C54A C50A C51 C52 -1.0(5) . . . . ?
C50A C51 C52 C53 2.6(5) . . . . ?
C51 C52 C53 C54 -1.8(5) . . . . ?
C52 C53 C54 C54A -0.8(5) . . . . ?
N50 C50A C54A C54 177.2(3) . . . . ?
C51 C50A C54A C54 -1.5(4) . . . . ?
N50 C50A C54A C54B -0.5(3) . . . . ?
C51 C50A C54A C54B -179.2(3) . . . . ?
C53 C54 C54A C50A 2.3(4) . . . . ?
C53 C54 C54A C54B 179.4(3) . . . . ?
N50 C49A C54B C54A -1.4(3) . . . . ?
C49 C49A C54B C54A -175.1(3) . . . . ?
N50 C49A C54B C54C 170.5(3) . . . . ?
C49 C49A C54B C54C -3.2(5) . . . . ?
C50A C54A C54B C49A 1.1(3) . . . . ?
C54 C54A C54B C49A -176.1(3) . . . . ?
C50A C54A C54B C54C -170.5(3) . . . . ?
C54 C54A C54B C54C 12.3(5) . . . . ?
C46 C46A C54C C43 -1.2(5) . . . . ?
C47 C46A C54C C43 177.9(3) . . . . ?
C46 C46A C54C C54B -175.9(3) . . . . ?
C47 C46A C54C C54B 3.2(4) . . . . ?
C44 C43 C54C C46A 0.4(5) . . . . ?
C44 C43 C54C C54B 175.2(3) . . . . ?
C49A C54B C54C C46A 36.2(5) . . . . ?
C54A C54B C54C C46A -153.7(3) . . . . ?
C49A C54B C54C C43 -138.5(3) . . . . ?
C54A C54B C54C C43 31.6(5) . . . . ?
N48 C49 N55 N56 -3.7(4) . . . . ?
C49A C49 N55 N56 178.0(2) . . . . ?
C49 N55 N56 C57 -174.1(3) . . . . ?
C49 N55 N56 Cu3 7.6(3) . . . . ?
N55 N56 C57 C58 -179.8(2) . . . . ?
Cu3 N56 C57 C58 -1.6(3) . . . . ?
N56 C57 C58 N59 -5.3(4) . . . . ?
N56 C57 C58 C63 172.9(3) . . . . ?
C63 C58 N59 C60 1.0(4) . . . . ?
C57 C58 N59 C60 179.2(2) . . . . ?
C63 C58 N59 Cu3 -169.0(2) . . . . ?
C57 C58 N59 Cu3 9.2(3) . . . . ?
C58 N59 C60 C61 -1.4(4) . . . . ?
Cu3 N59 C60 C61 166.9(2) . . . . ?
N59 C60 C61 C62 0.5(5) . . . . ?
C60 C61 C62 C63 0.8(5) . . . . ?
N59 C58 C63 C62 0.2(4) . . . . ?
C57 C58 C63 C62 -177.8(3) . . . . ?
C61 C62 C63 C58 -1.1(4) . . . . ?
O3X C64X N1 C65X 0.4(14) . . . . ?
O3X C64X N1 C66 -168.0(15) . . . . ?
O3X C64X N1 C64 4.8(8) . . . . ?
O3X C64X N1 C66X 175.3(7) . . . . ?
O3 C64 N1 C64X 2.1(11) . . . . ?
O3 C64 N1 C65 177.9(10) . . . . ?
O3 C64 N1 C65X 178.9(13) . . . . ?
O3 C64 N1 C66 7.3(13) . . . . ?
O3 C64 N1 C66X -138(2) . . . . ?
C6 N2 C67 O5 -35(8) . . . . ?
C1AA N2 C67 O5 35(10) . . . . ?
C6B N2 C67 O5 -175(5) . . . . ?
C6A N2 C67 O5 -127(6) . . . . ?
C67 N2 C6A O6 152(3) . . . . ?
C6 N2 C6A O6 135.8(16) . . . . ?
C1AA N2 C6A O6 -12.2(17) . . . . ?
C6B N2 C6A O6 -100.9(16) . . . . ?
C67 N2 C6 O4 120(18) . . . . ?
C1AA N2 C6 O4 1(3) . . . . ?
C6B N2 C6 O4 165.5(16) . . . . ?
C6A N2 C6 O4 -147(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
N8 H8 Cl5 0.88 2.32 3.193(3) 173.6 .
N13 H13 Cl4 0.88 2.56 3.149(2) 125.2 1_455
N13 H13 Cl5 0.88 2.72 3.419(2) 137.3 .
C9 H9 O6 0.95 2.48 3.143(13) 127.2 1_445
C15 H15 Cl4 0.95 2.82 3.436(3) 123.4 1_455
C15 H15 Cl6 0.95 2.67 3.371(3) 131.2 2_556
C19 H19 Cl3 0.95 2.87 3.698(3) 146.6 2_666
C21 H21 Cl6 0.95 2.92 3.579(3) 127.3 2_556
C26 H26B Cl3 0.99 2.82 3.446(3) 121.9 .
N29 H29 Cl5 0.88 2.99 3.527(2) 121.5 .
N29 H29 Cl6 0.88 2.52 3.196(3) 133.8 .
C30 H30 O3 0.95 2.64 3.214(7) 119.3 1_445
N34 H34 Cl5 0.88 2.20 3.027(2) 157.4 .
C40 H40 Cl2 0.95 2.87 3.793(3) 164.3 2_666
C42 H42 Cl6 0.95 2.91 3.756(3) 148.8 2_556
C47 H47B Cl4 0.99 2.76 3.445(4) 126.3 .
N50 H50 Cl6 0.88 2.49 3.256(3) 146.0 .
N55 H55 Cl6 0.88 2.21 3.047(2) 158.4 .
C57 H57 Cl5 0.95 2.74 3.538(3) 141.6 2_556
C60 H60 Cl4 0.95 2.85 3.393(3) 117.7 .
C61 H61 Cl1 0.95 2.80 3.724(3) 164.2 2_666
C63 H63 Cl5 0.95 2.61 3.473(3) 151.5 2_556
C66 H66C Cl3 0.98 2.80 3.304(9) 112.9 .
C65X H65E Cl1 0.98 2.90 3.848(10) 162.5 1_655
C6B H6BB Cl2 0.98 2.86 3.650(9) 138.7 .
C6B H6BC O3X 0.98 2.46 3.304(11) 143.7 .
O1 H1A O1AA 0.87 1.04 1.866(14) 156.2 1_445
O2 H2B O1AA 0.87 1.05 1.575(14) 110.0 2
O1AA H1AD N1 0.87 2.68 3.475(11) 152.3 .
C6A H6A O3 0.95 2.12 2.845(12) 132.1 .

_refine_diff_density_max         0.802
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.074

_shelxl_version_number           2014-3

