# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1410354'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2016-08-09 downloaded from the CCDC.
;
_publcif_datablock.id            {2ff67e8c-5e88-4054-b017-9e943657dfd4}
_audit_creation_date             2015-06-14T11:52:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H50 Cu3 N18, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C36 H54 Cl2 Cu3 N18 O10'
_chemical_formula_weight         1160.49

#==============================================================================

# CRYSTAL DATA

_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'


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_cell_length_a                   13.174(5)
_cell_length_b                   28.762(5)
_cell_length_c                   13.484(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.060(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4934(3)
_cell_formula_units_Z            4
_cell_measurement_theta_min      4.1
_cell_measurement_theta_max      15.1
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2388
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        Fourier smoothing - Window value   5
;
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_T_max  0.8416

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf Nonius MACH3 and Agilent SuperNova'
_diffrn_measurement_method       'profiled omega/2theta scans'
_diffrn_reflns_number            8934
_diffrn_reflns_theta_min         2.833
_diffrn_reflns_theta_max         25.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         3
_diffrn_standards_interval_count 91
_diffrn_standards_interval_time  117
_diffrn_standards_decay_%        6
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -10 6
2 -10 5
-3 -8 5


#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_refine_special_details          ?
_reflns_number_total             8934
_reflns_number_gt                8625
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.07
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.2087
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.232
_refine_ls_number_reflns         8934
_refine_ls_number_parameters     632
_refine_ls_number_restraints     82
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1611P)²+2.2945P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.82
_refine_ls_shift/su_mean         0.068
_refine_diff_density_max         1.786
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0114(11)
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 0 '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 0.006 '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'

_computing_data_collection       'MACH3/PC (Enraf Nonius, 1992)'
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 1992)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.5538(5) 0.44278(12) -0.0570(3) 0.0883(14) Uani d 1 . . C
H1 0.5422 0.4454 0.0117 0.106 Uiso calc 1 . . H
C2 0.4504(5) 0.45072(16) -0.1384(3) 0.1045(19) Uani d 1 . . C
H2A 0.4047 0.4247 -0.1347 0.125 Uiso calc 1 . . H
H2B 0.4179 0.4782 -0.1183 0.125 Uiso calc 1 . . H
C3 0.4498(4) 0.45661(19) -0.2473(4) 0.0944(14) Uani d 1 . . C
H3 0.3823 0.4698 -0.2853 0.113 Uiso calc 1 . . H
C4 0.5420(6) 0.49186(14) -0.2509(4) 0.1066(19) Uani d 1 . . C
H4A 0.5475 0.4928 -0.3213 0.128 Uiso calc 1 . . H
H4B 0.52 0.5226 -0.2352 0.128 Uiso calc 1 . . H
C5 0.6510(3) 0.48375(12) -0.1828(3) 0.0662(8) Uani d 1 . . C
H5 0.6956 0.5108 -0.1853 0.079 Uiso calc 1 . . H
C6 0.6418(4) 0.47584(18) -0.0662(4) 0.0874(13) Uani d 1 . . C
H6A 0.7081 0.4637 -0.0252 0.105 Uiso calc 1 . . H
H6B 0.6304 0.5057 -0.0376 0.105 Uiso calc 1 . . H
C10 0.5312(3) 0.35660(17) -0.0318(3) 0.0868(13) Uani d 1 . . C
H10A 0.4618 0.3553 -0.0793 0.104 Uiso calc 1 . . H
H10B 0.5641 0.3266 -0.0337 0.104 Uiso calc 1 . . H
C11 0.5185(5) 0.36415(13) 0.0745(3) 0.0985(15) Uani d 1 . . C
C14 0.5513(6) 0.37957(17) 0.2324(6) 0.126(2) Uani d 1 . . C
H14 0.5857 0.3846 0.301 0.152 Uiso calc 1 . . H
C15 0.5997(7) 0.3722(3) 0.1627(4) 0.150(3) Uani d 1 . . C
H15 0.6718 0.3721 0.1693 0.18 Uiso calc 1 . . H
N12 0.4283(5) 0.37389(18) 0.0908(4) 0.1177(16) Uani d 1 . . N
N13 0.4524(5) 0.37943(17) 0.1988(4) 0.1212(19) Uani d 1 . . N
H13 0.4078 0.3822 0.235 0.145 Uiso calc 1 . . H
C20 0.7988(4) 0.43522(14) -0.1690(4) 0.0944(14) Uani d 1 . . C
H20A 0.8093 0.4407 -0.0961 0.113 Uiso calc 1 . . H
H20B 0.8432 0.4566 -0.1944 0.113 Uiso calc 1 . . H
C23 0.8267(2) 0.38651(12) -0.1871(3) 0.0590(8) Uani d 1 . . C
C24 0.9168(4) 0.36193(14) -0.1758(4) 0.0921(14) Uani d 1 . . C
H24 0.985 0.3735 -0.1607 0.11 Uiso calc 1 . . H
C25 0.8865(3) 0.31737(17) -0.1910(3) 0.0880(14) Uani d 1 . . C
H25 0.9325 0.2923 -0.1825 0.106 Uiso calc 1 . . H
C30 0.3840(2) 0.38218(15) -0.3207(4) 0.0974(17) Uani d 1 . . C
H30A 0.3404 0.3879 -0.3895 0.117 Uiso calc 1 . . H
H30B 0.3417 0.3874 -0.2726 0.117 Uiso calc 1 . . H
C33 0.4216(4) 0.33382(16) -0.3124(3) 0.0825(11) Uani d 1 . . C
C34 0.3779(4) 0.28949(17) -0.3457(4) 0.0947(15) Uani d 1 . . C
H34 0.3074 0.2817 -0.3711 0.114 Uiso calc 1 . . H
C35 0.4581(4) 0.26282(18) -0.3324(6) 0.108(2) Uani d 1 . . C
H35 0.4529 0.2325 -0.3569 0.13 Uiso calc 1 . . H
C51 1.0901(5) 0.15385(18) 0.0240(6) 0.1081(18) Uani d 1 . . C
H51 1.1521 0.1702 0.0648 0.13 Uiso calc 1 . . H
C52 1.1218(4) 0.12334(15) -0.0568(5) 0.1046(18) Uani d 1 . . C
H52A 1.1862 0.107 -0.0241 0.125 Uiso calc 1 . . H
H52B 1.1364 0.1434 -0.1093 0.125 Uiso calc 1 . . H
C53 1.0375(4) 0.08710(15) -0.1092(4) 0.0890(13) Uani d 1 . . C
H53 1.0733 0.0653 -0.1446 0.107 Uiso calc 1 . . H
C54 1.0044(4) 0.06149(15) -0.0394(4) 0.0919(14) Uani d 1 . . C
H54A 1.065 0.0452 0.0024 0.11 Uiso calc 1 . . H
H54B 0.9566 0.038 -0.0768 0.11 Uiso calc 1 . . H
C55 0.9475(3) 0.08665(15) 0.0364(6) 0.115(2) Uani d 1 . . C
H55 0.9344 0.0646 0.0871 0.138 Uiso calc 1 . . H
C56 1.0475(4) 0.1236(3) 0.0919(4) 0.1130(19) Uani d 1 . . C
H56A 1.0233 0.1434 0.1394 0.136 Uiso calc 1 . . H
H56B 1.1051 0.1051 0.1324 0.136 Uiso calc 1 . . H
C60 0.9907(10) 0.2261(3) 0.0291(6) 0.198(5) Uani d 1 . . C
H60A 0.9729 0.2118 0.0876 0.238 Uiso calc 1 . . H
H60B 0.9254 0.239 -0.0126 0.238 Uiso calc 1 . . H
C61 1.053(2) 0.2666(11) 0.072(2) 0.99(6) Uani d 1 . . C
C64 1.217(3) 0.286(2) 0.080(3) 1.27(15) Uani d 1 . . C
H64 1.2805 0.291 0.0633 1.522 Uiso calc 1 . . H
C65 1.126(3) 0.2673(17) 0.012(3) 0.85(6) Uani d 1 . . C
H65 1.1172 0.2578 -0.0552 1.021 Uiso calc 1 . . H
N62 1.0906(11) 0.2814(7) 0.1619(15) 1.56(4) Uani d 1 . . N
N63 1.1990(4) 0.2956(3) 0.1776(10) 0.241(6) Uani d 1 . . N
H63 1.2414 0.3069 0.2317 0.289 Uiso calc 1 . . H
C70 0.9727(7) 0.12614(19) -0.2845(5) 0.120(2) Uani d 1 . . C
H70A 0.9708 0.1036 -0.3384 0.144 Uiso calc 1 . . H
H70B 1.0425 0.1395 -0.2625 0.144 Uiso calc 1 . . H
C73 0.8820(4) 0.16666(12) -0.3219(2) 0.0830(13) Uani d 1 . . C
C74 0.8452(4) 0.18187(14) -0.4188(3) 0.0785(11) Uani d 1 . . C
H74 0.8596 0.1722 -0.4796 0.094 Uiso calc 1 . . H
C75 0.7797(4) 0.21609(12) -0.4003(3) 0.0755(10) Uani d 1 . . C
H75 0.738 0.2346 -0.4516 0.091 Uiso calc 1 . . H
C80 0.8030(4) 0.12668(17) 0.0491(2) 0.0861(13) Uani d 1 . . C
H80A 0.8512 0.1423 0.1061 0.103 Uiso calc 1 . . H
H80B 0.7686 0.1019 0.0769 0.103 Uiso calc 1 . . H
C83 0.7172(3) 0.16273(10) -0.0104(2) 0.0598(8) Uani d 1 . . C
C84 0.6208(3) 0.17695(14) -0.0011(3) 0.0776(11) Uani d 1 . . C
H84 0.5826 0.1682 0.0448 0.093 Uiso calc 1 . . H
C85 0.5982(4) 0.20837(17) -0.0812(4) 0.0905(13) Uani d 1 . . C
H85 0.5367 0.2259 -0.0983 0.109 Uiso calc 1 . . H
N1 0.5973(3) 0.39430(11) -0.0708(2) 0.0722(8) Uani d 1 . . N
H1A 0.6688 0.3929 -0.0258 0.087 Uiso calc 1 . . H
N2 0.6944(4) 0.44233(12) -0.2202(3) 0.0853(10) Uani d 1 . . N
H2 0.6949 0.4497 -0.291 0.102 Uiso calc 1 . . H
N3 0.4709(3) 0.41320(9) -0.2989(3) 0.0802(10) Uani d 1 . . N
H3A 0.4779 0.4233 -0.3663 0.096 Uiso calc 1 . . H
N21 0.78582(18) 0.31373(11) -0.2188(2) 0.0634(7) Uani d 1 . . N
N22 0.7488(2) 0.35385(10) -0.2127(3) 0.0841(11) Uani d 1 . . N
N31 0.5542(3) 0.28204(12) -0.2787(2) 0.0719(8) Uani d 1 . . N
N32 0.52295(14) 0.32963(7) -0.27683(19) 0.0458(5) Uani d 1 . . N
N51 1.01219(15) 0.18777(9) -0.0293(2) 0.0552(6) Uani d 1 . . N
H51A 1.0445 0.202 -0.0796 0.066 Uiso calc 1 . . H
N52 0.9379(4) 0.10371(12) -0.1914(3) 0.0843(10) Uani d 1 . . N
H52 0.89 0.0776 -0.215 0.101 Uiso calc 1 . . H
N53 0.8576(3) 0.10822(10) -0.0134(2) 0.0714(8) Uani d 1 . . N
H53A 0.8125 0.0831 -0.0496 0.086 Uiso calc 1 . . H
N71 0.7821(3) 0.22004(13) -0.3004(2) 0.0802(10) Uani d 1 . . N
N72 0.8494(3) 0.18378(10) -0.2548(2) 0.0729(9) Uani d 1 . . N
N81 0.6785(3) 0.21164(11) -0.1361(2) 0.0730(8) Uani d 1 . . N
N82 0.74425(16) 0.18194(8) -0.08739(17) 0.0484(5) Uani d 1 . . N
O2W 0.348(6) 0.252(3) -0.099(4) 1.44(9) Uiso d 1 . . O
O3W 0.359(4) 0.459(4) 0.131(10) 1.68(14) Uiso d 1 . . O
O11 0.3633(12) 0.0433(4) 0.9986(8) 0.344(8) Uani d 1 . . O
O12 0.2497(4) -0.0166(3) 1.0680(6) 0.205(4) Uani d 1 . . O
O13 0.2232(8) -0.0071(3) 0.8948(12) 0.363(10) Uani d 1 . . O
O14 0.3816(13) -0.0376(6) 0.9631(14) 0.365(8) Uiso d 1 . . O
O21 0.1986(12) 0.0421(4) 0.309(3) 0.96(5) Uani d 1 . . O
O22 0.126(3) -0.0089(9) 0.4231(13) 0.75(3) Uani d 1 . . O
O23 0.0215(5) 0.0060(2) 0.2578(4) 0.163(2) Uani d 1 . . O
O24 0.1938(6) -0.0227(3) 0.3114(9) 0.275(6) Uani d 1 . . O
Cl1 0.30060(14) -0.00207(7) 0.97286(17) 0.1327(6) Uani d 1 . . Cl
Cl2 0.12535(15) 0.01033(6) 0.32693(12) 0.1252(6) Uani d 1 . . Cl
Cu1 0.60999(4) 0.38333(2) -0.23003(3) 0.0698(2) Uani d 1 . . Cu
Cu2 0.69544(4) 0.25634(2) -0.23687(3) 0.0662(2) Uani d 1 . . Cu
Cu3 0.86561(4) 0.15406(2) -0.12544(3) 0.0708(2) Uani d 1 . . Cu
H21 0.325(4) 0.2535(16) -0.164(3) 0.085 Uiso d 1 . . H
H22 0.300(3) 0.2336(16) -0.092(3) 0.085 Uiso d 1 . . H
H31 0.373(3) 0.4366(16) 0.096(4) 0.085 Uiso d 1 . . H
H32 0.292(3) 0.4573(16) 0.104(4) 0.085 Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.529(7) ?
C1 C2 . 1.529(8) ?
C1 N1 . 1.537(5) ?
C2 C3 . 1.476(7) ?
C3 N3 . 1.490(7) ?
C3 C4 . 1.593(8) ?
C4 C5 . 1.508(8) ?
C5 N2 . 1.466(5) ?
C5 C6 . 1.624(5) ?
C5 O3W 3_665 1.80(6) ?
C10 C11 . 1.501(7) ?
C10 N1 . 1.565(6) ?
C11 N12 . 1.295(7) ?
C11 C15 . 1.397(9) ?
C14 N13 . 1.263(8) ?
C14 C15 . 1.284(9) ?
N12 N13 . 1.417(7) ?
C20 N2 . 1.384(7) ?
C20 C23 . 1.484(5) ?
C23 C24 . 1.355(6) ?
C23 N22 . 1.368(4) ?
C24 C25 . 1.342(6) ?
C25 N21 . 1.286(5) ?
C30 N3 . 1.420(5) ?
C30 C33 . 1.471(6) ?
C33 N32 . 1.302(5) ?
C33 C34 . 1.423(6) ?
C34 C35 . 1.281(7) ?
C35 N31 . 1.398(5) ?
C51 N51 . 1.462(5) ?
C51 C56 . 1.475(9) ?
C51 C52 . 1.539(9) ?
C52 C53 . 1.553(7) ?
C53 C54 . 1.354(7) ?
C53 N52 . 1.556(7) ?
C54 C55 . 1.590(9) ?
C55 N53 . 1.351(5) ?
C55 C56 . 1.707(7) ?
C60 N51 . 1.425(9) ?
C60 C61 . 1.456(17) ?
C61 N62 . 1.263(17) ?
C61 C65 . 1.403(18) ?
C64 C65 . 1.406(19) ?
C64 N63 . 1.426(19) ?
N62 N63 . 1.446(13) ?
C70 N52 . 1.581(7) ?
C70 C73 . 1.651(9) ?
C73 N72 . 1.203(5) ?
C73 C74 . 1.343(5) ?
C74 C75 . 1.374(6) ?
C75 N71 . 1.345(5) ?
C80 N53 . 1.351(6) ?
C80 C83 . 1.589(6) ?
C83 N82 . 1.305(4) ?
C83 C84 . 1.370(6) ?
C84 C85 . 1.380(6) ?
C85 N81 . 1.443(7) ?
N1 Cu1 . 2.219(3) ?
N2 Cu1 . 2.014(4) ?
N3 Cu1 . 2.019(3) ?
N21 N22 . 1.264(4) ?
N21 Cu2 . 2.013(3) ?
N22 Cu1 . 1.973(3) ?
N31 N32 . 1.431(4) ?
N31 Cu2 . 1.945(4) ?
N32 Cu1 . 1.930(2) ?
N51 Cu3 . 2.247(2) ?
N52 Cu3 . 2.058(3) ?
N53 Cu3 . 2.029(3) ?
N71 N72 . 1.403(4) ?
N71 Cu2 . 1.907(3) ?
N72 Cu3 . 1.904(3) ?
N81 N82 . 1.271(4) ?
N81 Cu2 . 1.925(3) ?
N82 Cu3 . 1.9721(18) ?
O3W C5 3_665 1.80(6) ?
O11 Cl1 . 1.534(9) ?
O12 Cl1 . 1.648(8) ?
O13 Cl1 . 1.269(8) ?
O14 Cl1 . 1.507(14) ?
O21 Cl2 . 1.392(17) ?
O22 Cl2 . 1.409(15) ?
O23 Cl2 . 1.447(6) ?
O24 Cl2 . 1.364(6) ?

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
C6 C1 C2 113.7(4) . . ?
C6 C1 N1 103.9(4) . . ?
C2 C1 N1 109.8(4) . . ?
C3 C2 C1 120.3(5) . . ?
C2 C3 N3 114.5(4) . . ?
C2 C3 C4 107.3(4) . . ?
N3 C3 C4 106.4(4) . . ?
C5 C4 C3 119.7(3) . . ?
N2 C5 C4 108.1(3) . . ?
N2 C5 C6 110.7(3) . . ?
C4 C5 C6 108.2(3) . . ?
N2 C5 O3W 161(2) . 3_665 ?
C4 C5 O3W 87(2) . 3_665 ?
C6 C5 O3W 74(5) . 3_665 ?
C1 C6 C5 114.5(4) . . ?
C11 C10 N1 115.5(4) . . ?
N12 C11 C15 110.7(5) . . ?
N12 C11 C10 121.9(5) . . ?
C15 C11 C10 125.9(5) . . ?
N13 C14 C15 113.6(7) . . ?
C14 C15 C11 103.6(7) . . ?
C11 N12 N13 103.2(5) . . ?
C14 N13 N12 107.7(5) . . ?
N2 C20 C23 108.3(3) . . ?
C24 C23 N22 104.4(3) . . ?
C24 C23 C20 136.1(3) . . ?
N22 C23 C20 119.2(3) . . ?
C25 C24 C23 105.3(4) . . ?
N21 C25 C24 111.4(5) . . ?
N3 C30 C33 109.9(3) . . ?
N32 C33 C34 109.0(4) . . ?
N32 C33 C30 114.1(3) . . ?
C34 C33 C30 136.3(4) . . ?
C35 C34 C33 103.9(4) . . ?
C34 C35 N31 116.0(4) . . ?
N51 C51 C56 111.6(5) . . ?
N51 C51 C52 108.5(5) . . ?
C56 C51 C52 108.7(5) . . ?
C51 C52 C53 114.3(5) . . ?
C54 C53 C52 111.7(5) . . ?
C54 C53 N52 107.3(4) . . ?
C52 C53 N52 119.3(3) . . ?
C53 C54 C55 119.4(4) . . ?
N53 C55 C54 112.8(5) . . ?
N53 C55 C56 114.2(4) . . ?
C54 C55 C56 97.3(4) . . ?
C51 C56 C55 118.0(5) . . ?
N51 C60 C61 131.5(15) . . ?
N62 C61 C65 112.9(13) . . ?
N62 C61 C60 134(3) . . ?
C65 C61 C60 101.0(17) . . ?
C65 C64 N63 110.7(16) . . ?
C61 C65 C64 103.4(16) . . ?
C61 N62 N63 111.0(15) . . ?
C64 N63 N62 101.9(15) . . ?
N52 C70 C73 101.2(4) . . ?
N72 C73 C74 119.3(4) . . ?
N72 C73 C70 115.5(3) . . ?
C74 C73 C70 125.2(4) . . ?
C73 C74 C75 98.1(3) . . ?
N71 C75 C74 113.0(3) . . ?
N53 C80 C83 111.5(3) . . ?
N82 C83 C84 113.4(3) . . ?
N82 C83 C80 111.9(3) . . ?
C84 C83 C80 134.7(3) . . ?
C83 C84 C85 98.2(4) . . ?
C84 C85 N81 113.9(4) . . ?
C1 N1 C10 109.3(3) . . ?
C1 N1 Cu1 111.7(2) . . ?
C10 N1 Cu1 114.5(3) . . ?
C20 N2 C5 112.0(3) . . ?
C20 N2 Cu1 111.6(3) . . ?
C5 N2 Cu1 116.7(3) . . ?
C30 N3 C3 112.6(4) . . ?
C30 N3 Cu1 114.5(2) . . ?
C3 N3 Cu1 113.5(3) . . ?
N22 N21 C25 107.1(4) . . ?
N22 N21 Cu2 122.0(2) . . ?
C25 N21 Cu2 129.4(3) . . ?
N21 N22 C23 111.5(3) . . ?
N21 N22 Cu1 138.3(3) . . ?
C23 N22 Cu1 110.3(2) . . ?
C35 N31 N32 99.3(3) . . ?
C35 N31 Cu2 132.0(3) . . ?
N32 N31 Cu2 128.1(2) . . ?
C33 N32 N31 110.8(3) . . ?
C33 N32 Cu1 120.8(2) . . ?
N31 N32 Cu1 128.46(17) . . ?
C60 N51 C51 117.3(6) . . ?
C60 N51 Cu3 112.8(5) . . ?
C51 N51 Cu3 112.6(3) . . ?
C53 N52 C70 109.0(4) . . ?
C53 N52 Cu3 107.9(3) . . ?
C70 N52 Cu3 108.5(3) . . ?
C80 N53 C55 114.2(4) . . ?
C80 N53 Cu3 110.4(3) . . ?
C55 N53 Cu3 117.4(3) . . ?
C75 N71 N72 102.9(3) . . ?
C75 N71 Cu2 129.5(3) . . ?
N72 N71 Cu2 126.5(2) . . ?
C73 N72 N71 106.4(3) . . ?
C73 N72 Cu3 121.9(3) . . ?
N71 N72 Cu3 130.0(2) . . ?
N82 N81 C85 100.6(3) . . ?
N82 N81 Cu2 128.7(3) . . ?
C85 N81 Cu2 129.8(3) . . ?
N81 N82 C83 113.9(2) . . ?
N81 N82 Cu3 128.9(2) . . ?
C83 N82 Cu3 116.25(19) . . ?
O13 Cl1 O14 106.5(9) . . ?
O13 Cl1 O11 123.7(8) . . ?
O14 Cl1 O11 104.1(10) . . ?
O13 Cl1 O12 102.4(9) . . ?
O14 Cl1 O12 109.7(8) . . ?
O11 Cl1 O12 110.1(6) . . ?
O24 Cl2 O21 85.2(9) . . ?
O24 Cl2 O22 91.4(12) . . ?
O21 Cl2 O22 125(2) . . ?
O24 Cl2 O23 113.2(4) . . ?
O21 Cl2 O23 121.9(11) . . ?
O22 Cl2 O23 109.5(19) . . ?
N32 Cu1 N22 98.53(11) . . ?
N32 Cu1 N2 165.24(12) . . ?
N22 Cu1 N2 82.84(16) . . ?
N32 Cu1 N3 78.40(11) . . ?
N22 Cu1 N3 160.02(17) . . ?
N2 Cu1 N3 95.25(15) . . ?
N32 Cu1 N1 104.04(12) . . ?
N22 Cu1 N1 104.29(15) . . ?
N2 Cu1 N1 89.74(14) . . ?
N3 Cu1 N1 95.58(13) . . ?
N71 Cu2 N81 98.29(15) . . ?
N71 Cu2 N31 135.86(15) . . ?
N81 Cu2 N31 100.41(14) . . ?
N71 Cu2 N21 95.68(15) . . ?
N81 Cu2 N21 129.46(12) . . ?
N31 Cu2 N21 102.40(12) . . ?
N72 Cu3 N82 98.66(11) . . ?
N72 Cu3 N53 163.53(15) . . ?
N82 Cu3 N53 82.40(12) . . ?
N72 Cu3 N52 82.78(13) . . ?
N82 Cu3 N52 153.65(15) . . ?
N53 Cu3 N52 89.08(13) . . ?
N72 Cu3 N51 102.10(14) . . ?
N82 Cu3 N51 107.92(10) . . ?
N53 Cu3 N51 93.10(12) . . ?
N52 Cu3 N51 97.36(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
C3 H3 O12 0.98 2.64 3.566(7) 157.2 4_564
C4 H4A O14 0.97 2.49 3.378(19) 151.4 2_655
C5 H5 O3W 0.98 1.43 1.80(6) 94.3 3_665
C30 H30A O11 0.97 2.55 3.204(12) 124.4 4_564
C80 H80B O14 0.97 2.66 3.507(19) 146.1 3_656
N2 H2 O13 0.98 2.33 3.187(16) 145.1 2_655
N2 H2 O14 0.98 2.31 3.219(18) 154.6 2_655
N2 H2 Cl1 0.98 2.83 3.780(4) 163.1 2_655
N3 H3A O11 0.98 2.26 3.004(8) 132 4_564
N52 H52 O24 0.98 2.16 3.097(9) 160.5 3_655
N52 H52 Cl2 0.98 2.92 3.742(4) 141.6 3_655
N53 H53A O12 0.98 2.07 2.992(8) 155.4 3_656
O3W H31 N13 0.86(2) 2.22(5) 2.65(12) 111(11) .
C3 H3 O12 0.98 2.64 3.566(7) 157.2 4_564
C4 H4A O14 0.97 2.49 3.378(19) 151.4 2_655
C5 H5 O3W 0.98 1.43 1.80(6) 94.3 3_665
C10 H10A O2W 0.97 3.3 3.81(5) 114.6 .
C30 H30A O11 0.97 2.55 3.204(12) 124.4 4_564
C80 H80B O14 0.97 2.66 3.507(19) 146.1 3_656
N2 H2 O13 0.98 2.33 3.187(16) 145.1 2_655
N2 H2 O14 0.98 2.31 3.219(18) 154.6 2_655
N2 H2 Cl1 0.98 2.83 3.780(4) 163.1 2_655
N3 H3A O11 0.98 2.26 3.004(8) 132 4_564
N52 H52 O24 0.98 2.16 3.097(9) 160.5 3_655
N52 H52 Cl2 0.98 2.92 3.742(4) 141.6 3_655
N53 H53A O12 0.98 2.07 2.992(8) 155.4 3_656
O3W H31 N13 0.86(2) 2.22(5) 2.65(12) 111(11) .

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

