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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu1
_database_code_depnum_ccdc_archive 'CCDC 1980455'
loop_
_audit_author_name
_audit_author_address
'Beatriz Diosdado'
;University of Zaragoza
Spain
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            Cu1
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H51 Cu3 N6 O9, C H2 Cl2'
_chemical_formula_sum            'C43 H53 Cl2 Cu3 N6 O9'
_chemical_formula_weight         1059.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   22.1647(14)
_cell_length_b                   8.2518(4)
_cell_length_c                   27.125(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.560(7)
_cell_angle_gamma                90
_cell_volume                     4674.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    2246
_cell_measurement_theta_min      3.5300
_cell_measurement_theta_max      22.5360

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.526
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_T_min  0.84584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Multi-scan absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measurement_method       ω-scans
_diffrn_reflns_number            34883
_diffrn_reflns_av_unetI/netI     0.1808
_diffrn_reflns_av_R_equivalents  0.1580
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8218
_reflns_number_gt                4278
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
SIR-92
A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi, J. Appl.
 Crystallogr., 1994, 27, 435.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0362P)²] 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         8218
_refine_ls_number_parameters     574
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_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
Cu1 Cu 0.44914(4) 0.27313(9) 0.48172(3) 0.0246(2) Uani 1 1 d . . . . .
Cu2 Cu 0.57215(4) 0.10980(9) 0.56378(4) 0.0247(2) Uani 1 1 d . . . . .
Cu3 Cu 0.58746(4) 0.33470(9) 0.47140(4) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.4393(2) 0.1444(6) 0.5347(2) 0.0183(14) Uani 1 1 d . . . . .
N2 N 0.4931(2) 0.0741(6) 0.5709(2) 0.0196(14) Uani 1 1 d . . . . .
C1 C 0.3894(3) 0.1168(7) 0.5506(3) 0.0204(17) Uani 1 1 d . . . . .
C2 C 0.4088(3) 0.0259(7) 0.5970(3) 0.0160(16) Uani 1 1 d . . . . .
C3 C 0.4749(3) 0.0018(7) 0.6077(3) 0.0158(16) Uani 1 1 d . . . . .
C4 C 0.3248(3) 0.1823(7) 0.5186(3) 0.0276(18) Uani 1 1 d . . . . .
H4A H 0.3208 0.1820 0.4815 0.041 Uiso 1 1 calc R U . . .
H4B H 0.3204 0.2934 0.5297 0.041 Uiso 1 1 calc R U . . .
H4C H 0.2912 0.1142 0.5238 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5240(3) -0.0818(7) 0.6524(3) 0.0249(18) Uani 1 1 d . . . . .
H5A H 0.5656 -0.0287 0.6595 0.037 Uiso 1 1 calc R U . . .
H5B H 0.5273 -0.1956 0.6434 0.037 Uiso 1 1 calc R U . . .
H5C H 0.5112 -0.0756 0.6836 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3695(3) -0.0249(8) 0.6281(3) 0.0220(18) Uani 1 1 d . . . . .
C7 C 0.3237(3) 0.0808(8) 0.6359(3) 0.0224(18) Uani 1 1 d . . . . .
H7 H 0.3180 0.1855 0.6205 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2872(3) 0.0339(8) 0.6657(3) 0.0254(18) Uani 1 1 d . . . . .
C9 C 0.2951(3) -0.1180(8) 0.6894(3) 0.0251(18) Uani 1 1 d . . . . .
C10 C 0.3411(3) -0.2211(8) 0.6833(3) 0.0230(18) Uani 1 1 d . . . . .
C11 C 0.3778(3) -0.1747(7) 0.6531(3) 0.0245(18) Uani 1 1 d . . . . .
H11 H 0.4093 -0.2469 0.6494 0.029 Uiso 1 1 calc R U . . .
O1 O 0.2404(2) 0.1291(5) 0.6739(2) 0.0366(14) Uani 1 1 d . . . . .
C12 C 0.2353(3) 0.2942(8) 0.6567(3) 0.038(2) Uani 1 1 d . . . . .
H12A H 0.2002 0.3473 0.6648 0.057 Uiso 1 1 calc R U . . .
H12B H 0.2268 0.2974 0.6189 0.057 Uiso 1 1 calc R U . . .
H12C H 0.2755 0.3509 0.6747 0.057 Uiso 1 1 calc R U . . .
O2 O 0.2589(2) -0.1583(5) 0.7204(2) 0.0334(13) Uani 1 1 d . . . . .
C13 C 0.2079(3) -0.2684(9) 0.6959(3) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.1843 -0.2925 0.7198 0.065 Uiso 1 1 calc R U . . .
H13B H 0.2256 -0.3690 0.6871 0.065 Uiso 1 1 calc R U . . .
H13C H 0.1788 -0.2193 0.6638 0.065 Uiso 1 1 calc R U . . .
O3 O 0.3516(2) -0.3744(5) 0.7046(2) 0.0399(14) Uani 1 1 d . . . . .
C14 C 0.3659(4) -0.3866(8) 0.7597(3) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.3720 -0.5007 0.7701 0.063 Uiso 1 1 calc R U . . .
H14B H 0.3304 -0.3416 0.7692 0.063 Uiso 1 1 calc R U . . .
H14C H 0.4051 -0.3259 0.7776 0.063 Uiso 1 1 calc R U . . .
N3 N 0.6525(2) 0.1501(6) 0.5596(2) 0.0197(14) Uani 1 1 d . . . . .
N4 N 0.6599(2) 0.2393(6) 0.5190(2) 0.0231(15) Uani 1 1 d . . . . .
C15 C 0.7110(3) 0.0927(7) 0.5883(3) 0.0178(17) Uani 1 1 d . . . . .
C16 C 0.7560(3) 0.1429(7) 0.5663(3) 0.0208(17) Uani 1 1 d . . . . .
C17 C 0.7216(3) 0.2338(7) 0.5224(3) 0.0200(17) Uani 1 1 d . . . . .
C18 C 0.7170(3) -0.0153(8) 0.6342(3) 0.0304(19) Uani 1 1 d . . . . .
H18A H 0.7004 0.0411 0.6588 0.046 Uiso 1 1 calc R U . . .
H18B H 0.7621 -0.0428 0.6518 0.046 Uiso 1 1 calc R U . . .
H18C H 0.6923 -0.1148 0.6221 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7444(3) 0.3178(8) 0.4836(3) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.7284 0.4294 0.4790 0.053 Uiso 1 1 calc R U . . .
H19B H 0.7286 0.2606 0.4500 0.053 Uiso 1 1 calc R U . . .
H19C H 0.7913 0.3189 0.4960 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8236(3) 0.0896(8) 0.5818(3) 0.0219(17) Uani 1 1 d . . . . .
C21 C 0.8674(3) 0.1196(7) 0.6312(3) 0.0218(18) Uani 1 1 d . . . . .
H21 H 0.8546 0.1813 0.6556 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9300(3) 0.0604(8) 0.6456(3) 0.0239(18) Uani 1 1 d . . . . .
C23 C 0.9486(3) -0.0323(8) 0.6103(3) 0.0279(19) Uani 1 1 d . . . . .
C24 C 0.9051(3) -0.0644(8) 0.5606(3) 0.031(2) Uani 1 1 d . . . . .
C25 C 0.8432(3) -0.0015(8) 0.5465(3) 0.0272(19) Uani 1 1 d . . . . .
H25 H 0.8139 -0.0208 0.5123 0.033 Uiso 1 1 calc R U . . .
O4 O 0.9763(2) 0.0867(5) 0.6920(2) 0.0336(13) Uani 1 1 d . . . . .
C26 C 0.9594(3) 0.1780(8) 0.7301(3) 0.038(2) Uani 1 1 d . . . . .
H26A H 0.9970 0.1892 0.7617 0.058 Uiso 1 1 calc R U . . .
H26B H 0.9252 0.1219 0.7386 0.058 Uiso 1 1 calc R U . . .
H26C H 0.9445 0.2856 0.7159 0.058 Uiso 1 1 calc R U . . .
O5 O 1.0095(2) -0.0982(6) 0.6247(2) 0.0383(14) Uani 1 1 d . . . . .
C27 C 1.0507(4) -0.0155(10) 0.6028(3) 0.056(3) Uani 1 1 d . . . . .
H27A H 1.0930 -0.0670 0.6146 0.084 Uiso 1 1 calc R U . . .
H27B H 1.0549 0.0980 0.6141 0.084 Uiso 1 1 calc R U . . .
H27C H 1.0328 -0.0202 0.5645 0.084 Uiso 1 1 calc R U . . .
O6 O 0.9267(2) -0.1588(6) 0.5286(2) 0.0435(15) Uani 1 1 d . . . . .
C28 C 0.8801(4) -0.2079(9) 0.4796(3) 0.049(2) Uani 1 1 d . . . . .
H28A H 0.9011 -0.2744 0.4601 0.074 Uiso 1 1 calc R U . . .
H28B H 0.8614 -0.1117 0.4591 0.074 Uiso 1 1 calc R U . . .
H28C H 0.8463 -0.2712 0.4864 0.074 Uiso 1 1 calc R U . . .
N5 N 0.5154(2) 0.4295(6) 0.4238(2) 0.0211(14) Uani 1 1 d . U . . .
N6 N 0.4563(2) 0.4038(6) 0.4287(2) 0.0228(15) Uani 1 1 d . . . . .
C29 C 0.5071(3) 0.5194(7) 0.3801(3) 0.0185(16) Uani 1 1 d . U . . .
C30 C 0.4411(3) 0.5545(7) 0.3561(3) 0.0174(17) Uani 1 1 d . U . . .
C31 C 0.4117(3) 0.4792(7) 0.3889(3) 0.0163(16) Uani 1 1 d . . . . .
C32 C 0.5654(3) 0.5642(7) 0.3671(3) 0.0233(18) Uani 1 1 d . . . . .
H32A H 0.6035 0.5183 0.3934 0.035 Uiso 1 1 calc R U . . .
H32B H 0.5693 0.6825 0.3669 0.035 Uiso 1 1 calc R U . . .
H32C H 0.5616 0.5213 0.3325 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3434(3) 0.4713(7) 0.3868(3) 0.0238(18) Uani 1 1 d . . . . .
H33A H 0.3402 0.4022 0.4153 0.036 Uiso 1 1 calc R U . . .
H33B H 0.3169 0.4259 0.3531 0.036 Uiso 1 1 calc R U . . .
H33C H 0.3283 0.5806 0.3907 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4115(3) 0.6535(7) 0.3080(3) 0.0201(17) Uani 1 1 d . . . . .
C35 C 0.4489(3) 0.7192(7) 0.2811(3) 0.0229(18) Uani 1 1 d . . . . .
H35 H 0.4934 0.6958 0.2926 0.027 Uiso 1 1 calc R U . . .
C36 C 0.4232(3) 0.8181(7) 0.2378(3) 0.0233(18) Uani 1 1 d . . . . .
C37 C 0.3573(3) 0.8530(8) 0.2202(3) 0.0262(19) Uani 1 1 d . . . . .
C38 C 0.3192(3) 0.7814(8) 0.2458(3) 0.0227(18) Uani 1 1 d . . . . .
C39 C 0.3459(3) 0.6842(7) 0.2892(3) 0.0206(17) Uani 1 1 d . . . . .
H39 H 0.3192 0.6378 0.3065 0.025 Uiso 1 1 calc R U . . .
O7 O 0.4584(2) 0.8915(5) 0.21137(19) 0.0315(13) Uani 1 1 d . . . . .
C40 C 0.5255(3) 0.8587(9) 0.2290(3) 0.037(2) Uani 1 1 d . . . . .
H40A H 0.5454 0.9172 0.2070 0.055 Uiso 1 1 calc R U . . .
H40B H 0.5325 0.7421 0.2267 0.055 Uiso 1 1 calc R U . . .
H40C H 0.5447 0.8943 0.2654 0.055 Uiso 1 1 calc R U . . .
O8 O 0.3314(2) 0.9605(5) 0.1796(2) 0.0310(13) Uani 1 1 d . . . . .
C41 C 0.3249(3) 0.9004(8) 0.1285(3) 0.037(2) Uani 1 1 d . . . . .
H41A H 0.3065 0.9850 0.1024 0.055 Uiso 1 1 calc R U . . .
H41B H 0.2967 0.8055 0.1207 0.055 Uiso 1 1 calc R U . . .
H41C H 0.3671 0.8696 0.1273 0.055 Uiso 1 1 calc R U . . .
O9 O 0.2557(2) 0.8199(5) 0.22575(18) 0.0271(12) Uani 1 1 d . . . . .
C42 C 0.2125(3) 0.7381(8) 0.2468(3) 0.031(2) Uani 1 1 d . . . . .
H42A H 0.1687 0.7763 0.2290 0.047 Uiso 1 1 calc R U . . .
H42B H 0.2246 0.7611 0.2843 0.047 Uiso 1 1 calc R U . . .
H42C H 0.2146 0.6210 0.2415 0.047 Uiso 1 1 calc R U . . .
C43 C 0.9862(4) 0.5010(13) 0.5922(4) 0.102(4) Uani 1 1 d D . . . .
H43A H 0.9703 0.4780 0.6216 0.122 Uiso 1 1 calc R U . . .
H43B H 0.9762 0.6157 0.5821 0.122 Uiso 1 1 calc R U . . .
Cl1 Cl 0.94545(13) 0.3827(3) 0.54095(13) 0.0988(11) Uani 1 1 d D . . . .
Cl2 Cl 1.06931(11) 0.4775(3) 0.61469(11) 0.0797(9) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N6 1.847(6) . ?
Cu1 N1 1.858(5) . ?
Cu2 N2 1.849(5) . ?
Cu2 N3 1.852(5) . ?
Cu3 N5 1.857(5) . ?
Cu3 N4 1.865(5) . ?
N1 C1 1.333(8) . ?
N1 N2 1.392(6) . ?
N2 C3 1.337(8) . ?
C1 C2 1.405(9) . ?
C1 C4 1.504(8) . ?
C2 C3 1.409(8) . ?
C2 C6 1.462(9) . ?
C3 C5 1.499(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.392(8) . ?
C6 C7 1.406(9) . ?
C7 C8 1.377(9) . ?
C7 H7 0.9500 . ?
C8 O1 1.378(8) . ?
C8 C9 1.393(9) . ?
C9 C10 1.380(9) . ?
C9 O2 1.385(8) . ?
C10 O3 1.379(7) . ?
C10 C11 1.387(9) . ?
C11 H11 0.9500 . ?
O1 C12 1.433(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O2 C13 1.429(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O3 C14 1.421(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N3 C15 1.354(7) . ?
N3 N4 1.379(7) . ?
N4 C17 1.342(8) . ?
C15 C16 1.387(9) . ?
C15 C18 1.502(9) . ?
C16 C17 1.397(9) . ?
C16 C20 1.480(8) . ?
C17 C19 1.485(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.388(9) . ?
C20 C25 1.398(9) . ?
C21 C22 1.398(8) . ?
C21 H21 0.9500 . ?
C22 O4 1.350(8) . ?
C22 C23 1.392(9) . ?
C23 O5 1.384(7) . ?
C23 C24 1.396(9) . ?
C24 O6 1.366(8) . ?
C24 C25 1.395(9) . ?
C25 H25 0.9500 . ?
O4 C26 1.424(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O5 C27 1.421(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O6 C28 1.442(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N5 C29 1.356(8) . ?
N5 N6 1.377(7) . ?
N6 C31 1.347(7) . ?
C29 C30 1.418(8) . ?
C29 C32 1.497(8) . ?
C30 C31 1.411(9) . ?
C30 C34 1.492(9) . ?
C31 C33 1.498(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.386(9) . ?
C34 C39 1.392(8) . ?
C35 C36 1.386(9) . ?
C35 H35 0.9500 . ?
C36 O7 1.365(8) . ?
C36 C37 1.408(9) . ?
C37 O8 1.382(8) . ?
C37 C38 1.390(9) . ?
C38 O9 1.366(7) . ?
C38 C39 1.385(9) . ?
C39 H39 0.9500 . ?
O7 C40 1.427(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O8 C41 1.433(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O9 C42 1.438(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Cl1 1.692(8) . ?
C43 Cl2 1.747(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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 Cu1 N1 178.1(2) . . ?
N2 Cu2 N3 177.4(2) . . ?
N5 Cu3 N4 179.8(3) . . ?
C1 N1 N2 108.0(5) . . ?
C1 N1 Cu1 132.3(4) . . ?
N2 N1 Cu1 119.2(4) . . ?
C3 N2 N1 108.1(5) . . ?
C3 N2 Cu2 133.0(5) . . ?
N1 N2 Cu2 118.6(4) . . ?
N1 C1 C2 110.0(6) . . ?
N1 C1 C4 119.0(6) . . ?
C2 C1 C4 131.0(7) . . ?
C1 C2 C3 104.2(6) . . ?
C1 C2 C6 127.4(6) . . ?
C3 C2 C6 128.4(6) . . ?
N2 C3 C2 109.6(6) . . ?
N2 C3 C5 119.5(6) . . ?
C2 C3 C5 130.8(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.5(7) . . ?
C11 C6 C2 121.9(6) . . ?
C7 C6 C2 120.6(6) . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 O1 123.9(6) . . ?
C7 C8 C9 121.1(6) . . ?
O1 C8 C9 115.0(7) . . ?
C10 C9 O2 121.8(6) . . ?
C10 C9 C8 118.9(7) . . ?
O2 C9 C8 119.2(6) . . ?
O3 C10 C9 122.9(6) . . ?
O3 C10 C11 116.8(6) . . ?
C9 C10 C11 120.2(6) . . ?
C10 C11 C6 121.7(6) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
C8 O1 C12 118.0(5) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 O2 C13 113.5(6) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 O3 C14 116.9(6) . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 N3 N4 107.4(5) . . ?
C15 N3 Cu2 131.1(5) . . ?
N4 N3 Cu2 121.2(4) . . ?
C17 N4 N3 108.6(5) . . ?
C17 N4 Cu3 133.1(5) . . ?
N3 N4 Cu3 118.3(4) . . ?
N3 C15 C16 109.7(6) . . ?
N3 C15 C18 119.0(6) . . ?
C16 C15 C18 131.1(6) . . ?
C15 C16 C17 105.1(6) . . ?
C15 C16 C20 126.5(6) . . ?
C17 C16 C20 127.9(7) . . ?
N4 C17 C16 109.3(6) . . ?
N4 C17 C19 121.2(6) . . ?
C16 C17 C19 129.5(6) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.7(6) . . ?
C21 C20 C16 122.4(6) . . ?
C25 C20 C16 118.8(6) . . ?
C20 C21 C22 121.0(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
O4 C22 C23 115.0(6) . . ?
O4 C22 C21 125.3(6) . . ?
C23 C22 C21 119.7(7) . . ?
O5 C23 C22 120.5(6) . . ?
O5 C23 C24 119.5(6) . . ?
C22 C23 C24 120.0(7) . . ?
O6 C24 C25 124.1(7) . . ?
O6 C24 C23 116.4(6) . . ?
C25 C24 C23 119.6(7) . . ?
C24 C25 C20 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C22 O4 C26 117.3(5) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 O5 C27 113.3(6) . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 O6 C28 116.7(5) . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 N5 N6 108.2(5) . . ?
C29 N5 Cu3 132.2(5) . . ?
N6 N5 Cu3 119.5(4) . . ?
C31 N6 N5 108.6(5) . . ?
C31 N6 Cu1 131.5(5) . . ?
N5 N6 Cu1 119.8(4) . . ?
N5 C29 C30 109.4(6) . . ?
N5 C29 C32 117.8(6) . . ?
C30 C29 C32 132.9(6) . . ?
C31 C30 C29 104.0(6) . . ?
C31 C30 C34 129.1(6) . . ?
C29 C30 C34 126.8(6) . . ?
N6 C31 C30 109.8(5) . . ?
N6 C31 C33 118.1(6) . . ?
C30 C31 C33 132.1(6) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 118.1(6) . . ?
C35 C34 C30 120.6(6) . . ?
C39 C34 C30 121.3(6) . . ?
C36 C35 C34 121.9(6) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
O7 C36 C35 124.2(6) . . ?
O7 C36 C37 116.3(6) . . ?
C35 C36 C37 119.5(7) . . ?
O8 C37 C38 120.8(6) . . ?
O8 C37 C36 120.6(7) . . ?
C38 C37 C36 118.6(6) . . ?
O9 C38 C39 124.3(7) . . ?
O9 C38 C37 114.8(6) . . ?
C39 C38 C37 120.8(6) . . ?
C38 C39 C34 120.9(6) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C36 O7 C40 117.0(5) . . ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 O8 C41 115.5(5) . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 O9 C42 117.9(5) . . ?
O9 C42 H42A 109.5 . . ?
O9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1 C43 Cl2 115.7(5) . . ?
Cl1 C43 H43A 108.4 . . ?
Cl2 C43 H43A 108.4 . . ?
Cl1 C43 H43B 108.4 . . ?
Cl2 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 1.2(7) . . . . ?
Cu1 N1 N2 C3 173.9(4) . . . . ?
C1 N1 N2 Cu2 -173.6(4) . . . . ?
Cu1 N1 N2 Cu2 -0.9(6) . . . . ?
N2 N1 C1 C2 -0.8(7) . . . . ?
Cu1 N1 C1 C2 -172.2(4) . . . . ?
N2 N1 C1 C4 179.2(5) . . . . ?
Cu1 N1 C1 C4 7.9(9) . . . . ?
N1 C1 C2 C3 0.2(7) . . . . ?
C4 C1 C2 C3 -179.9(6) . . . . ?
N1 C1 C2 C6 177.6(6) . . . . ?
C4 C1 C2 C6 -2.5(11) . . . . ?
N1 N2 C3 C2 -1.1(7) . . . . ?
Cu2 N2 C3 C2 172.6(4) . . . . ?
N1 N2 C3 C5 -178.9(5) . . . . ?
Cu2 N2 C3 C5 -5.1(9) . . . . ?
C1 C2 C3 N2 0.6(7) . . . . ?
C6 C2 C3 N2 -176.8(6) . . . . ?
C1 C2 C3 C5 178.0(6) . . . . ?
C6 C2 C3 C5 0.6(11) . . . . ?
C1 C2 C6 C11 143.4(7) . . . . ?
C3 C2 C6 C11 -39.8(10) . . . . ?
C1 C2 C6 C7 -39.9(10) . . . . ?
C3 C2 C6 C7 136.9(7) . . . . ?
C11 C6 C7 C8 -2.4(10) . . . . ?
C2 C6 C7 C8 -179.2(6) . . . . ?
C6 C7 C8 O1 -178.3(6) . . . . ?
C6 C7 C8 C9 1.0(10) . . . . ?
C7 C8 C9 C10 0.8(10) . . . . ?
O1 C8 C9 C10 -179.8(6) . . . . ?
C7 C8 C9 O2 177.9(6) . . . . ?
O1 C8 C9 O2 -2.8(9) . . . . ?
O2 C9 C10 O3 4.1(11) . . . . ?
C8 C9 C10 O3 -178.9(6) . . . . ?
O2 C9 C10 C11 -178.2(6) . . . . ?
C8 C9 C10 C11 -1.2(10) . . . . ?
O3 C10 C11 C6 177.6(6) . . . . ?
C9 C10 C11 C6 -0.3(10) . . . . ?
C7 C6 C11 C10 2.0(10) . . . . ?
C2 C6 C11 C10 178.8(6) . . . . ?
C7 C8 O1 C12 -9.0(10) . . . . ?
C9 C8 O1 C12 171.7(6) . . . . ?
C10 C9 O2 C13 -78.3(8) . . . . ?
C8 C9 O2 C13 104.7(7) . . . . ?
C9 C10 O3 C14 -56.3(9) . . . . ?
C11 C10 O3 C14 125.9(7) . . . . ?
C15 N3 N4 C17 1.0(7) . . . . ?
Cu2 N3 N4 C17 -173.0(4) . . . . ?
C15 N3 N4 Cu3 179.5(4) . . . . ?
Cu2 N3 N4 Cu3 5.5(6) . . . . ?
N4 N3 C15 C16 -0.5(7) . . . . ?
Cu2 N3 C15 C16 172.7(4) . . . . ?
N4 N3 C15 C18 -177.5(5) . . . . ?
Cu2 N3 C15 C18 -4.4(9) . . . . ?
N3 C15 C16 C17 -0.2(7) . . . . ?
C18 C15 C16 C17 176.4(7) . . . . ?
N3 C15 C16 C20 -172.0(6) . . . . ?
C18 C15 C16 C20 4.6(11) . . . . ?
N3 N4 C17 C16 -1.2(7) . . . . ?
Cu3 N4 C17 C16 -179.3(5) . . . . ?
N3 N4 C17 C19 179.5(6) . . . . ?
Cu3 N4 C17 C19 1.3(10) . . . . ?
C15 C16 C17 N4 0.9(7) . . . . ?
C20 C16 C17 N4 172.4(6) . . . . ?
C15 C16 C17 C19 -179.9(7) . . . . ?
C20 C16 C17 C19 -8.3(12) . . . . ?
C15 C16 C20 C21 -63.0(9) . . . . ?
C17 C16 C20 C21 127.2(8) . . . . ?
C15 C16 C20 C25 113.6(8) . . . . ?
C17 C16 C20 C25 -56.2(10) . . . . ?
C25 C20 C21 C22 0.0(10) . . . . ?
C16 C20 C21 C22 176.7(6) . . . . ?
C20 C21 C22 O4 178.3(6) . . . . ?
C20 C21 C22 C23 -1.1(10) . . . . ?
O4 C22 C23 O5 3.6(10) . . . . ?
C21 C22 C23 O5 -177.0(6) . . . . ?
O4 C22 C23 C24 -178.7(6) . . . . ?
C21 C22 C23 C24 0.7(11) . . . . ?
O5 C23 C24 O6 -1.2(11) . . . . ?
C22 C23 C24 O6 -178.8(6) . . . . ?
O5 C23 C24 C25 178.4(6) . . . . ?
C22 C23 C24 C25 0.7(11) . . . . ?
O6 C24 C25 C20 177.7(7) . . . . ?
C23 C24 C25 C20 -1.8(11) . . . . ?
C21 C20 C25 C24 1.4(10) . . . . ?
C16 C20 C25 C24 -175.4(6) . . . . ?
C23 C22 O4 C26 -178.7(6) . . . . ?
C21 C22 O4 C26 2.0(10) . . . . ?
C22 C23 O5 C27 -104.9(8) . . . . ?
C24 C23 O5 C27 77.4(9) . . . . ?
C25 C24 O6 C28 -6.4(11) . . . . ?
C23 C24 O6 C28 173.1(7) . . . . ?
C29 N5 N6 C31 -0.9(7) . . . . ?
Cu3 N5 N6 C31 -177.7(4) . . . . ?
C29 N5 N6 Cu1 175.8(4) . . . . ?
Cu3 N5 N6 Cu1 -1.0(6) . . . . ?
N6 N5 C29 C30 0.4(7) . . . . ?
Cu3 N5 C29 C30 176.7(4) . . . . ?
N6 N5 C29 C32 179.4(5) . . . . ?
Cu3 N5 C29 C32 -4.4(9) . . . . ?
N5 C29 C30 C31 0.2(7) . . . . ?
C32 C29 C30 C31 -178.5(6) . . . . ?
N5 C29 C30 C34 178.4(6) . . . . ?
C32 C29 C30 C34 -0.3(11) . . . . ?
N5 N6 C31 C30 1.1(7) . . . . ?
Cu1 N6 C31 C30 -175.2(4) . . . . ?
N5 N6 C31 C33 -178.5(5) . . . . ?
Cu1 N6 C31 C33 5.2(9) . . . . ?
C29 C30 C31 N6 -0.8(7) . . . . ?
C34 C30 C31 N6 -178.9(6) . . . . ?
C29 C30 C31 C33 178.7(6) . . . . ?
C34 C30 C31 C33 0.6(11) . . . . ?
C31 C30 C34 C35 179.4(6) . . . . ?
C29 C30 C34 C35 1.7(10) . . . . ?
C31 C30 C34 C39 0.1(10) . . . . ?
C29 C30 C34 C39 -177.6(6) . . . . ?
C39 C34 C35 C36 2.4(10) . . . . ?
C30 C34 C35 C36 -176.9(6) . . . . ?
C34 C35 C36 O7 176.9(6) . . . . ?
C34 C35 C36 C37 -0.3(10) . . . . ?
O7 C36 C37 O8 -2.2(9) . . . . ?
C35 C36 C37 O8 175.3(6) . . . . ?
O7 C36 C37 C38 -180.0(6) . . . . ?
C35 C36 C37 C38 -2.6(10) . . . . ?
O8 C37 C38 O9 3.1(9) . . . . ?
C36 C37 C38 O9 -179.1(6) . . . . ?
O8 C37 C38 C39 -174.6(6) . . . . ?
C36 C37 C38 C39 3.2(10) . . . . ?
O9 C38 C39 C34 -178.5(6) . . . . ?
C37 C38 C39 C34 -1.0(10) . . . . ?
C35 C34 C39 C38 -1.8(10) . . . . ?
C30 C34 C39 C38 177.5(6) . . . . ?
C35 C36 O7 C40 2.1(9) . . . . ?
C37 C36 O7 C40 179.4(6) . . . . ?
C38 C37 O8 C41 -107.6(8) . . . . ?
C36 C37 O8 C41 74.7(8) . . . . ?
C39 C38 O9 C42 -8.4(9) . . . . ?
C37 C38 O9 C42 174.0(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
C33 H33B O9 0.98 2.37 3.349(8) 174.5 2_545
C33 H33C N3 0.98 2.56 3.433(8) 148.6 3_666
C5 H5B N5 0.98 2.60 3.473(8) 147.7 3_656
C43 H43B O6 0.99 2.39 3.328(12) 158.2 1_565
C41 H41C O7 0.98 2.50 3.060(8) 116.2 .
C14 H14B O2 0.98 2.27 2.936(8) 124.5 .
C14 H14B O1 0.98 2.55 3.413(9) 146.4 2_546
C14 H14C O4 0.98 2.58 3.307(8) 131.0 2_646
C27 H27C O6 0.98 2.50 3.049(9) 115.3 .

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.113

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'slow diffusion of hexane into a concentrated solution of the compound in dichlorometane at room temperature'
_chemical_properties_physical    
'not stable at room temperature (loss of solvent)'
_exptl_crystal_preparation       Luminescent
