# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_nabr
_database_code_depnum_ccdc_archive 'CCDC 1552115'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C192 H168 Br Cu18 N42 Na O39, 3(C3 H7 N O), 6(H2 O)'
_chemical_formula_sum            'C201 H201 Br Cu18 N45 Na O48'
_chemical_formula_weight         5261.68

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'
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'
Na Na 0.0362 0.0249 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.7836(4)
_cell_length_b                   30.7836(4)
_cell_length_c                   19.4632(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15972.9(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7048
_cell_measurement_theta_min      3.1336
_cell_measurement_theta_max      28.4694

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             8022
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.033
_shelx_estimated_absorpt_T_min   0.581
_shelx_estimated_absorpt_T_max   0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15748
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.140
_diffrn_reflns_theta_max         28.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11225
_reflns_number_gt                9638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.884
_reflns_Friedel_fraction_full    0.998

_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 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+15.0039P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(14)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11225
_refine_ls_number_parameters     944
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.069
_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 0.71980(3) 0.11168(3) 0.38878(5) 0.0345(2) Uani 1 1 d . . . . .
Cu2 Cu 0.80627(3) 0.29176(3) 0.36265(5) 0.0320(2) Uani 1 1 d . . . . .
Cu3 Cu 0.72799(3) 0.33286(3) 0.39380(5) 0.0361(2) Uani 1 1 d . . . . .
Cu4 Cu 0.50751(3) 0.04323(3) 0.15210(5) 0.0372(2) Uani 1 1 d . . . . .
Cu5 Cu 0.48702(3) 0.18785(3) 0.17703(5) 0.02988(19) Uani 1 1 d . . . . .
Cu6 Cu 0.59565(3) 0.29005(3) 0.17649(5) 0.0321(2) Uani 1 1 d . . . . .
Br1 Br 0.6667 0.3333 0.28269(9) 0.0478(3) Uani 1 3 d S T P . .
Na1 Na 0.6667 0.3333 0.0427(3) 0.0488(13) Uani 1 3 d S T P . .
O1 O 0.75982(18) 0.08102(18) 0.3996(3) 0.0429(13) Uani 1 1 d . . . . .
C1 C 0.8080(3) 0.1014(3) 0.3874(4) 0.0356(16) Uani 1 1 d . . . . .
C2 C 0.8290(3) 0.0699(3) 0.3914(5) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.8086 0.0358 0.4046 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8797(3) 0.0886(3) 0.3758(5) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.8934 0.0669 0.3787 0.067 Uiso 1 1 calc R U . . .
C4 C 0.9102(3) 0.1378(3) 0.3563(5) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.9442 0.1497 0.3438 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8905(3) 0.1695(3) 0.3553(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.9117 0.2037 0.3435 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8400(3) 0.1525(3) 0.3713(4) 0.0373(16) Uani 1 1 d . . . . .
C7 C 0.8240(2) 0.1894(2) 0.3671(4) 0.0300(14) Uani 1 1 d . . . . .
H7 H 0.8484 0.2234 0.3578 0.036 Uiso 1 1 calc R U . . .
N1 N 0.7778(2) 0.1778(2) 0.3756(3) 0.0315(12) Uani 1 1 d . . . . .
N2 N 0.7661(2) 0.21614(19) 0.3697(3) 0.0329(13) Uani 1 1 d . . . . .
C8 C 0.7165(3) 0.1961(3) 0.3686(4) 0.0331(15) Uani 1 1 d . . . . .
O2 O 0.68487(17) 0.14955(16) 0.3694(3) 0.0371(12) Uani 1 1 d . . . . .
C9 C 0.6981(2) 0.2333(2) 0.3654(4) 0.0349(16) Uani 1 1 d . . . . .
H9 H 0.6791 0.2279 0.3215 0.042 Uiso 1 1 calc R U . . .
O3 O 0.74050(16) 0.28207(16) 0.3643(3) 0.0399(13) Uani 1 1 d . . . . .
C10 C 0.6643(2) 0.2307(2) 0.4258(4) 0.0334(16) Uani 1 1 d . . . . .
H10 H 0.6782 0.2251 0.4692 0.040 Uiso 1 1 calc R U . . .
O4 O 0.66527(17) 0.27723(17) 0.4312(3) 0.0405(13) Uani 1 1 d . . . . .
C11 C 0.6101(3) 0.1864(2) 0.4161(4) 0.0354(16) Uani 1 1 d . . . . .
O5 O 0.59596(17) 0.14523(17) 0.4431(3) 0.0433(13) Uani 1 1 d . . . . .
N3 N 0.5838(2) 0.2018(2) 0.3768(3) 0.0330(13) Uani 1 1 d . . . . .
N4 N 0.53382(19) 0.1678(2) 0.3615(3) 0.0307(12) Uani 1 1 d . . . . .
C12 C 0.5221(3) 0.1232(2) 0.3432(4) 0.0326(15) Uani 1 1 d . . . . .
H12 H 0.5482 0.1154 0.3410 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4717(3) 0.0836(2) 0.3256(4) 0.0328(15) Uani 1 1 d . . . . .
C14 C 0.4652(3) 0.0354(3) 0.3155(4) 0.0455(19) Uani 1 1 d . . . . .
H14 H 0.4935 0.0308 0.3177 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4187(4) -0.0050(3) 0.3024(4) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.4148 -0.0375 0.2971 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3780(3) 0.0014(3) 0.2969(5) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.3458 -0.0266 0.2879 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3832(3) 0.0475(3) 0.3042(4) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.3546 0.0513 0.2987 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4301(3) 0.0902(3) 0.3197(4) 0.0367(16) Uani 1 1 d . . . . .
O6 O 0.4324(2) 0.1339(2) 0.3256(3) 0.0542(16) Uani 1 1 d . . . . .
N5 N 0.6574(2) 0.0453(2) 0.3709(3) 0.0371(14) Uani 1 1 d . . . . .
C19 C 0.6120(3) 0.0386(3) 0.3818(4) 0.0365(16) Uani 1 1 d . . . . .
H19 H 0.6090 0.0669 0.3935 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5688(3) -0.0075(3) 0.3771(5) 0.0461(19) Uani 1 1 d . . . . .
H20 H 0.5372 -0.0108 0.3874 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5722(3) -0.0486(3) 0.3572(6) 0.058(2) Uani 1 1 d . . . . .
H21 H 0.5431 -0.0807 0.3530 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6196(3) -0.0417(3) 0.3435(6) 0.063(3) Uani 1 1 d . . . . .
H22 H 0.6233 -0.0692 0.3296 0.075 Uiso 1 1 calc R U . . .
C23 C 0.6607(3) 0.0051(3) 0.3502(5) 0.0448(19) Uani 1 1 d . . . . .
H23 H 0.6929 0.0096 0.3399 0.054 Uiso 1 1 calc R U . . .
N6 N 0.7124(2) 0.1189(2) 0.5058(4) 0.0379(14) Uani 1 1 d . . . . .
C24 C 0.6826(3) 0.1350(3) 0.5313(4) 0.0426(18) Uani 1 1 d . . . . .
H24 H 0.6586 0.1364 0.5020 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6856(4) 0.1498(4) 0.5997(5) 0.062(3) Uani 1 1 d . . . . .
H25 H 0.6649 0.1624 0.6160 0.074 Uiso 1 1 calc R U . . .
C26 C 0.7189(4) 0.1462(4) 0.6434(6) 0.068(3) Uani 1 1 d . . . . .
H26 H 0.7211 0.1555 0.6904 0.082 Uiso 1 1 calc R U . . .
C27 C 0.7491(3) 0.1284(3) 0.6168(5) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.7721 0.1250 0.6457 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7453(3) 0.1159(3) 0.5492(5) 0.0433(19) Uani 1 1 d . . . . .
H28 H 0.7666 0.1046 0.5315 0.052 Uiso 1 1 calc R U . . .
N7 N 0.8380(3) 0.2961(3) 0.4818(4) 0.0555(19) Uani 1 1 d . . . . .
C29 C 0.8203(4) 0.2583(3) 0.5266(5) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.7905 0.2281 0.5150 0.070 Uiso 1 1 calc R U . . .
C30 C 0.8427(5) 0.2605(4) 0.5885(6) 0.081(4) Uani 1 1 d . . . . .
H30 H 0.8271 0.2335 0.6201 0.098 Uiso 1 1 calc R U . . .
C31 C 0.8883(5) 0.3027(4) 0.6044(6) 0.080(3) Uani 1 1 d . . . . .
H31 H 0.9060 0.3044 0.6452 0.096 Uiso 1 1 calc R U . . .
C32 C 0.9065(4) 0.3418(4) 0.5586(6) 0.074(3) Uani 1 1 d . . . . .
H32 H 0.9365 0.3723 0.5687 0.089 Uiso 1 1 calc R U . . .
C33 C 0.8816(3) 0.3371(3) 0.4980(5) 0.058(2) Uani 1 1 d . . . . .
H33 H 0.8959 0.3641 0.4662 0.069 Uiso 1 1 calc R U . . .
O7 O 0.4496(2) -0.01999(18) 0.1349(4) 0.0516(15) Uani 1 1 d . . . . .
C34 C 0.4035(3) -0.0299(3) 0.1337(4) 0.0437(18) Uani 1 1 d . . . . .
C35 C 0.3645(3) -0.0806(3) 0.1333(5) 0.052(2) Uani 1 1 d . . . . .
H35 H 0.3727 -0.1065 0.1350 0.063 Uiso 1 1 calc R U . . .
C36 C 0.3152(3) -0.0931(3) 0.1305(5) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.2900 -0.1275 0.1316 0.065 Uiso 1 1 calc R U . . .
C37 C 0.3012(3) -0.0575(3) 0.1263(4) 0.051(2) Uani 1 1 d . . . . .
H37 H 0.2667 -0.0671 0.1233 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3377(3) -0.0077(3) 0.1263(4) 0.0445(19) Uani 1 1 d . . . . .
H38 H 0.3281 0.0172 0.1229 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3884(3) 0.0071(3) 0.1310(4) 0.0371(16) Uani 1 1 d . . . . .
C40 C 0.4224(2) 0.0598(2) 0.1399(4) 0.0323(15) Uani 1 1 d . . . . .
H40 H 0.4094 0.0819 0.1365 0.039 Uiso 1 1 calc R U . . .
N8 N 0.4699(2) 0.0788(2) 0.1524(3) 0.0329(13) Uani 1 1 d . . . . .
N9 N 0.49980(19) 0.13005(19) 0.1641(3) 0.0309(12) Uani 1 1 d . . . . .
C41 C 0.5464(2) 0.1409(2) 0.1803(4) 0.0289(14) Uani 1 1 d . . . . .
O8 O 0.56110(17) 0.10886(16) 0.1826(3) 0.0348(11) Uani 1 1 d . . . . .
C42 C 0.5830(2) 0.1950(2) 0.1940(4) 0.0301(15) Uani 1 1 d . . . . .
H42 H 0.6006 0.1979 0.2385 0.036 Uiso 1 1 calc R U . . .
O9 O 0.55650(15) 0.22128(15) 0.1994(3) 0.0332(11) Uani 1 1 d . . . . .
C43 C 0.6228(2) 0.2191(2) 0.1360(4) 0.0311(15) Uani 1 1 d . . . . .
H43 H 0.6055 0.2065 0.0908 0.037 Uiso 1 1 calc R U . . .
O10 O 0.64345(15) 0.27205(15) 0.1380(3) 0.0325(11) Uani 1 1 d . . . . .
C44 C 0.6649(2) 0.2059(2) 0.1414(4) 0.0353(17) Uani 1 1 d . . . . .
O11 O 0.66332(18) 0.17000(18) 0.1113(3) 0.0415(13) Uani 1 1 d . . . . .
N10 N 0.70197(19) 0.23925(19) 0.1826(3) 0.0308(13) Uani 1 1 d . . . . .
N11 N 0.74637(19) 0.2363(2) 0.1863(3) 0.0326(13) Uani 1 1 d . . . . .
C45 C 0.7419(3) 0.1936(3) 0.2002(4) 0.0334(15) Uani 1 1 d . . . . .
H45 H 0.7098 0.1675 0.2140 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7817(3) 0.1822(3) 0.1966(4) 0.0339(15) Uani 1 1 d . . . . .
C47 C 0.7709(3) 0.1339(3) 0.2159(4) 0.0377(16) Uani 1 1 d . . . . .
H47 H 0.7390 0.1115 0.2349 0.045 Uiso 1 1 calc R U . . .
C48 C 0.8055(3) 0.1179(3) 0.2082(5) 0.050(2) Uani 1 1 d . . . . .
H48 H 0.7977 0.0854 0.2229 0.060 Uiso 1 1 calc R U . . .
C49 C 0.8517(3) 0.1500(3) 0.1785(5) 0.049(2) Uani 1 1 d . . . . .
H49 H 0.8750 0.1389 0.1704 0.059 Uiso 1 1 calc R U . . .
C50 C 0.8635(3) 0.1982(3) 0.1609(5) 0.0434(19) Uani 1 1 d . . . . .
H50 H 0.8955 0.2200 0.1415 0.052 Uiso 1 1 calc R U . . .
C51 C 0.8297(3) 0.2161(3) 0.1707(4) 0.0343(16) Uani 1 1 d . . . . .
O12 O 0.84379(17) 0.26241(18) 0.1524(3) 0.0389(12) Uani 1 1 d . . . . .
N12 N 0.5504(2) 0.0112(2) 0.1670(3) 0.0393(14) Uani 1 1 d . . . . .
C52 C 0.5301(4) -0.0385(3) 0.1651(5) 0.052(2) Uani 1 1 d . . . . .
H52 H 0.4947 -0.0588 0.1614 0.062 Uiso 1 1 calc R U . . .
C53 C 0.5590(4) -0.0616(4) 0.1684(6) 0.065(3) Uani 1 1 d . . . . .
H53 H 0.5434 -0.0972 0.1689 0.078 Uiso 1 1 calc R U . . .
C54 C 0.6102(5) -0.0325(4) 0.1708(6) 0.074(3) Uani 1 1 d . . . . .
H54 H 0.6307 -0.0474 0.1702 0.089 Uiso 1 1 calc R U . . .
C55 C 0.6316(4) 0.0196(4) 0.1742(6) 0.068(3) Uani 1 1 d . . . . .
H55 H 0.6669 0.0406 0.1782 0.082 Uiso 1 1 calc R U . . .
C56 C 0.6006(3) 0.0399(3) 0.1715(5) 0.056(2) Uani 1 1 d . . . . .
H56 H 0.6152 0.0754 0.1729 0.067 Uiso 1 1 calc R U . . .
N13 N 0.5287(3) 0.0626(2) 0.0354(3) 0.0431(15) Uani 1 1 d . . . . .
C57 C 0.4914(4) 0.0408(4) -0.0112(6) 0.062(3) Uani 1 1 d . . . . .
H57 H 0.4590 0.0176 0.0056 0.075 Uiso 1 1 calc R U . . .
C58 C 0.4962(4) 0.0490(4) -0.0797(6) 0.070(3) Uani 1 1 d . . . . .
H58 H 0.4683 0.0320 -0.1096 0.084 Uiso 1 1 calc R U . . .
C59 C 0.5429(5) 0.0829(4) -0.1044(6) 0.071(3) Uani 1 1 d . . . . .
H59 H 0.5485 0.0898 -0.1522 0.085 Uiso 1 1 calc R U . . .
C60 C 0.5810(4) 0.1064(4) -0.0585(6) 0.067(3) Uani 1 1 d . . . . .
H60 H 0.6134 0.1307 -0.0741 0.081 Uiso 1 1 calc R U . . .
C61 C 0.5730(3) 0.0953(3) 0.0106(5) 0.049(2) Uani 1 1 d . . . . .
H61 H 0.6004 0.1118 0.0414 0.059 Uiso 1 1 calc R U . . .
O13 O 0.5902(3) 0.2712(4) -0.0030(5) 0.100(3) Uani 1 1 d . . . . .
C62 C 0.5502(5) 0.2659(5) 0.0041(7) 0.089(4) Uani 1 1 d . . . . .
H62 H 0.5486 0.2952 0.0150 0.106 Uiso 1 1 calc R U . . .
N14 N 0.5049(4) 0.2217(4) -0.0017(5) 0.079(3) Uani 1 1 d . . . . .
C63 C 0.5005(6) 0.1755(5) -0.0152(8) 0.099(4) Uani 1 1 d . . . . .
H63A H 0.4649 0.1497 -0.0170 0.148 Uiso 1 1 calc R U . . .
H63B H 0.5163 0.1768 -0.0594 0.148 Uiso 1 1 calc R U . . .
H63C H 0.5171 0.1672 0.0213 0.148 Uiso 1 1 calc R U . . .
C64 C 0.4601(5) 0.2239(5) 0.0026(7) 0.096(4) Uani 1 1 d . . . . .
H64A H 0.4312 0.1901 -0.0023 0.143 Uiso 1 1 calc R U . . .
H64B H 0.4586 0.2378 0.0473 0.143 Uiso 1 1 calc R U . . .
H64C H 0.4596 0.2454 -0.0342 0.143 Uiso 1 1 calc R U . . .
O14 O 0.7971(7) 0.4905(8) 0.8250(15) 0.285(13) Uani 1 1 d D . . . .
C65 C 0.7502(8) 0.4702(12) 0.829(2) 0.33(2) Uani 1 1 d D U . . .
H65 H 0.7378 0.4573 0.8737 0.392 Uiso 1 1 calc R U . . .
N15 N 0.7128(10) 0.4625(13) 0.7840(19) 0.53(5) Uani 1 1 d D . . . .
C66 C 0.6599(9) 0.4352(16) 0.807(2) 0.36(3) Uani 1 1 d D . . . .
H66A H 0.6380 0.4328 0.7690 0.543 Uiso 1 1 calc R U . . .
H66B H 0.6512 0.4014 0.8221 0.543 Uiso 1 1 calc R U . . .
H66C H 0.6556 0.4533 0.8455 0.543 Uiso 1 1 calc R U . . .
C67 C 0.723(2) 0.477(3) 0.711(2) 0.64(7) Uani 1 1 d D U . . .
H67A H 0.6910 0.4682 0.6876 0.964 Uiso 1 1 calc R U . . .
H67B H 0.7457 0.5131 0.7071 0.964 Uiso 1 1 calc R U . . .
H67C H 0.7378 0.4590 0.6889 0.964 Uiso 1 1 calc R U . . .
O15 O 0.6695(11) 0.4277(11) 0.5907(16) 0.362(15) Uani 1 1 d . U . . .
H151 H 0.6987 0.4411 0.5813 0.544 Uiso 1 1 d R U . . .
H152 H 0.6753 0.4042 0.6004 0.544 Uiso 1 1 d R U . . .
O16 O 0.5932(12) 0.3345(13) 0.6466(19) 0.384(16) Uani 1 1 d . U . . .
H161 H 0.6077 0.3632 0.6622 0.576 Uiso 1 1 d R U . . .
H162 H 0.5969 0.3463 0.6064 0.576 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.901(5) . ?
Cu1 N1 1.940(6) . ?
Cu1 O2 1.977(5) . ?
Cu1 N5 2.016(6) . ?
Cu1 N6 2.310(7) . ?
Cu2 O6 1.891(5) 2_655 ?
Cu2 O3 1.893(4) . ?
Cu2 N4 2.010(5) 2_655 ?
Cu2 N2 2.022(5) . ?
Cu2 N7 2.493(8) . ?
Cu3 O3 1.878(5) . ?
Cu3 O4 1.927(5) 2_655 ?
Cu3 N3 1.950(5) 2_655 ?
Cu3 O4 1.971(5) . ?
Cu3 Br1 2.8754(16) . ?
Cu4 O7 1.899(5) . ?
Cu4 N8 1.951(6) . ?
Cu4 O8 1.955(5) . ?
Cu4 N12 2.024(6) . ?
Cu4 N13 2.356(7) . ?
Cu5 O12 1.887(4) 3_665 ?
Cu5 O9 1.903(4) . ?
Cu5 N11 1.990(5) 3_665 ?
Cu5 N9 2.021(5) . ?
Cu6 O9 1.892(4) . ?
Cu6 O10 1.925(4) 3_665 ?
Cu6 N10 1.935(5) 3_665 ?
Cu6 O10 1.962(4) . ?
Cu6 Br1 2.8131(15) . ?
Cu6 Na1 3.228(5) . ?
Br1 Cu6 2.8131(15) 2_655 ?
Br1 Cu6 2.8131(15) 3_665 ?
Br1 Cu3 2.8754(16) 3_665 ?
Br1 Cu3 2.8754(16) 2_655 ?
Na1 O13 2.343(9) . ?
Na1 O13 2.343(9) 2_655 ?
Na1 O13 2.343(9) 3_665 ?
Na1 O10 2.482(7) 2_655 ?
Na1 O10 2.482(7) 3_665 ?
Na1 O10 2.482(7) . ?
Na1 Cu6 3.229(5) 2_655 ?
Na1 Cu6 3.229(5) 3_665 ?
O1 C1 1.310(9) . ?
C1 C6 1.412(10) . ?
C1 C2 1.414(10) . ?
C2 C3 1.402(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(9) . ?
C7 N1 1.292(8) . ?
C7 H7 0.9500 . ?
N1 N2 1.401(7) . ?
N2 C8 1.330(9) . ?
C8 O2 1.266(8) . ?
C8 C9 1.513(9) . ?
C9 O3 1.412(7) . ?
C9 C10 1.548(11) . ?
C9 H9 1.0000 . ?
C10 O4 1.420(8) . ?
C10 C11 1.550(9) . ?
C10 H10 1.0000 . ?
O4 Cu3 1.927(5) 3_665 ?
C11 O5 1.231(8) . ?
C11 N3 1.361(9) . ?
N3 N4 1.393(7) . ?
N3 Cu3 1.950(5) 3_665 ?
N4 C12 1.282(9) . ?
N4 Cu2 2.010(5) 3_665 ?
C12 C13 1.456(9) . ?
C12 H12 0.9500 . ?
C13 C18 1.399(10) . ?
C13 C14 1.408(10) . ?
C14 C15 1.370(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.352(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(10) . ?
C17 H17 0.9500 . ?
C18 O6 1.316(9) . ?
O6 Cu2 1.890(5) 3_665 ?
N5 C19 1.323(9) . ?
N5 C23 1.353(9) . ?
C19 C20 1.378(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N6 C24 1.338(10) . ?
N6 C28 1.357(10) . ?
C24 C25 1.395(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.360(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N7 C29 1.333(11) . ?
N7 C33 1.342(11) . ?
C29 C30 1.373(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(14) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O7 C34 1.294(10) . ?
C34 C35 1.416(10) . ?
C34 C39 1.430(11) . ?
C35 C36 1.366(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.434(9) . ?
C40 N8 1.300(9) . ?
C40 H40 0.9500 . ?
N8 N9 1.390(7) . ?
N9 C41 1.339(8) . ?
C41 O8 1.273(8) . ?
C41 C42 1.497(8) . ?
C42 O9 1.412(7) . ?
C42 C43 1.555(10) . ?
C42 H42 1.0000 . ?
C43 O10 1.423(7) . ?
C43 C44 1.544(9) . ?
C43 H43 1.0000 . ?
O10 Cu6 1.925(4) 2_655 ?
C44 O11 1.230(8) . ?
C44 N10 1.352(9) . ?
N10 N11 1.416(7) . ?
N10 Cu6 1.935(5) 2_655 ?
N11 C45 1.281(8) . ?
N11 Cu5 1.990(5) 2_655 ?
C45 C46 1.434(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.402(9) . ?
C46 C51 1.410(11) . ?
C47 C48 1.386(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.415(9) . ?
C50 H50 0.9500 . ?
C51 O12 1.313(9) . ?
O12 Cu5 1.887(4) 2_655 ?
N12 C52 1.333(10) . ?
N12 C56 1.346(10) . ?
C52 C53 1.392(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.369(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(12) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N13 C61 1.316(11) . ?
N13 C57 1.349(12) . ?
C57 C58 1.351(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.374(16) . ?
C58 H58 0.9500 . ?
C59 C60 1.359(15) . ?
C59 H59 0.9500 . ?
C60 C61 1.378(14) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
O13 C62 1.166(15) . ?
C62 N14 1.383(16) . ?
C62 H62 0.9500 . ?
N14 C63 1.386(14) . ?
N14 C64 1.413(15) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O14 C65 1.257(12) . ?
C65 N15 1.371(12) . ?
C65 H65 0.9500 . ?
N15 C67 1.479(12) . ?
N15 C66 1.480(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O15 H151 0.7997 . ?
O15 H152 0.8495 . ?
O16 H161 0.8243 . ?
O16 H162 0.8462 . ?

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
O1 Cu1 N1 92.9(2) . . ?
O1 Cu1 O2 172.7(2) . . ?
N1 Cu1 O2 80.9(2) . . ?
O1 Cu1 N5 92.4(2) . . ?
N1 Cu1 N5 162.1(3) . . ?
O2 Cu1 N5 92.4(2) . . ?
O1 Cu1 N6 93.4(2) . . ?
N1 Cu1 N6 96.5(2) . . ?
O2 Cu1 N6 91.3(2) . . ?
N5 Cu1 N6 100.2(2) . . ?
O6 Cu2 O3 158.5(3) 2_655 . ?
O6 Cu2 N4 93.4(2) 2_655 2_655 ?
O3 Cu2 N4 88.0(2) . 2_655 ?
O6 Cu2 N2 98.8(2) 2_655 . ?
O3 Cu2 N2 80.0(2) . . ?
N4 Cu2 N2 167.6(2) 2_655 . ?
O6 Cu2 N7 90.8(3) 2_655 . ?
O3 Cu2 N7 110.6(3) . . ?
N4 Cu2 N7 91.6(2) 2_655 . ?
N2 Cu2 N7 89.8(2) . . ?
O3 Cu3 O4 172.6(2) . 2_655 ?
O3 Cu3 N3 89.1(2) . 2_655 ?
O4 Cu3 N3 85.9(2) 2_655 2_655 ?
O3 Cu3 O4 84.8(2) . . ?
O4 Cu3 O4 98.6(3) 2_655 . ?
N3 Cu3 O4 164.0(2) 2_655 . ?
O3 Cu3 Br1 100.53(17) . . ?
O4 Cu3 Br1 86.30(16) 2_655 . ?
N3 Cu3 Br1 110.16(19) 2_655 . ?
O4 Cu3 Br1 85.52(16) . . ?
O7 Cu4 N8 93.5(2) . . ?
O7 Cu4 O8 170.7(3) . . ?
N8 Cu4 O8 81.3(2) . . ?
O7 Cu4 N12 91.9(2) . . ?
N8 Cu4 N12 170.7(3) . . ?
O8 Cu4 N12 92.3(2) . . ?
O7 Cu4 N13 95.1(3) . . ?
N8 Cu4 N13 91.6(2) . . ?
O8 Cu4 N13 92.7(2) . . ?
N12 Cu4 N13 95.5(2) . . ?
O12 Cu5 O9 178.1(2) 3_665 . ?
O12 Cu5 N11 91.1(2) 3_665 3_665 ?
O9 Cu5 N11 87.8(2) . 3_665 ?
O12 Cu5 N9 99.9(2) 3_665 . ?
O9 Cu5 N9 81.00(19) . . ?
N11 Cu5 N9 167.9(2) 3_665 . ?
O9 Cu6 O10 169.6(2) . 3_665 ?
O9 Cu6 N10 90.9(2) . 3_665 ?
O10 Cu6 N10 85.3(2) 3_665 3_665 ?
O9 Cu6 O10 85.54(18) . . ?
O10 Cu6 O10 94.6(3) 3_665 . ?
N10 Cu6 O10 159.1(2) 3_665 . ?
O9 Cu6 Br1 105.44(16) . . ?
O10 Cu6 Br1 84.90(15) 3_665 . ?
N10 Cu6 Br1 116.45(18) 3_665 . ?
O10 Cu6 Br1 84.25(15) . . ?
O9 Cu6 Na1 124.94(16) . . ?
O10 Cu6 Na1 50.12(15) 3_665 . ?
N10 Cu6 Na1 118.52(19) 3_665 . ?
O10 Cu6 Na1 50.17(14) . . ?
Br1 Cu6 Na1 101.05(7) . . ?
Cu6 Br1 Cu6 71.96(5) 2_655 . ?
Cu6 Br1 Cu6 71.96(5) 2_655 3_665 ?
Cu6 Br1 Cu6 71.96(5) . 3_665 ?
Cu6 Br1 Cu3 98.01(3) 2_655 . ?
Cu6 Br1 Cu3 155.08(2) . . ?
Cu6 Br1 Cu3 127.71(2) 3_665 . ?
Cu6 Br1 Cu3 127.71(2) 2_655 3_665 ?
Cu6 Br1 Cu3 98.01(3) . 3_665 ?
Cu6 Br1 Cu3 155.07(2) 3_665 3_665 ?
Cu3 Br1 Cu3 69.61(4) . 3_665 ?
Cu6 Br1 Cu3 155.07(2) 2_655 2_655 ?
Cu6 Br1 Cu3 127.71(2) . 2_655 ?
Cu6 Br1 Cu3 98.01(3) 3_665 2_655 ?
Cu3 Br1 Cu3 69.60(4) . 2_655 ?
Cu3 Br1 Cu3 69.60(4) 3_665 2_655 ?
O13 Na1 O13 106.5(3) . 2_655 ?
O13 Na1 O13 106.5(3) . 3_665 ?
O13 Na1 O13 106.5(3) 2_655 3_665 ?
O13 Na1 O10 152.3(4) . 2_655 ?
O13 Na1 O10 82.7(3) 2_655 2_655 ?
O13 Na1 O10 95.3(3) 3_665 2_655 ?
O13 Na1 O10 95.3(3) . 3_665 ?
O13 Na1 O10 152.3(4) 2_655 3_665 ?
O13 Na1 O10 82.7(3) 3_665 3_665 ?
O10 Na1 O10 70.3(2) 2_655 3_665 ?
O13 Na1 O10 82.7(3) . . ?
O13 Na1 O10 95.3(3) 2_655 . ?
O13 Na1 O10 152.3(4) 3_665 . ?
O10 Na1 O10 70.3(2) 2_655 . ?
O10 Na1 O10 70.3(2) 3_665 . ?
O13 Na1 Cu6 76.9(3) . . ?
O13 Na1 Cu6 132.6(3) 2_655 . ?
O13 Na1 Cu6 118.0(3) 3_665 . ?
O10 Na1 Cu6 77.90(19) 2_655 . ?
O10 Na1 Cu6 36.53(12) 3_665 . ?
O10 Na1 Cu6 37.39(12) . . ?
O13 Na1 Cu6 118.0(3) . 2_655 ?
O13 Na1 Cu6 76.9(3) 2_655 2_655 ?
O13 Na1 Cu6 132.6(3) 3_665 2_655 ?
O10 Na1 Cu6 37.39(12) 2_655 2_655 ?
O10 Na1 Cu6 77.90(19) 3_665 2_655 ?
O10 Na1 Cu6 36.53(12) . 2_655 ?
Cu6 Na1 Cu6 61.58(11) . 2_655 ?
O13 Na1 Cu6 132.6(3) . 3_665 ?
O13 Na1 Cu6 118.0(3) 2_655 3_665 ?
O13 Na1 Cu6 76.9(3) 3_665 3_665 ?
O10 Na1 Cu6 36.53(12) 2_655 3_665 ?
O10 Na1 Cu6 37.39(12) 3_665 3_665 ?
O10 Na1 Cu6 77.90(19) . 3_665 ?
Cu6 Na1 Cu6 61.58(11) . 3_665 ?
Cu6 Na1 Cu6 61.58(11) 2_655 3_665 ?
C1 O1 Cu1 126.9(5) . . ?
O1 C1 C6 124.5(6) . . ?
O1 C1 C2 117.2(6) . . ?
C6 C1 C2 118.2(7) . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 121.2(8) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 122.0(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 C7 116.3(6) . . ?
C1 C6 C7 124.4(7) . . ?
N1 C7 C6 122.3(6) . . ?
N1 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 N1 N2 117.9(6) . . ?
C7 N1 Cu1 128.0(5) . . ?
N2 N1 Cu1 113.9(4) . . ?
C8 N2 N1 109.2(5) . . ?
C8 N2 Cu2 115.7(4) . . ?
N1 N2 Cu2 135.0(4) . . ?
O2 C8 N2 125.4(6) . . ?
O2 C8 C9 119.4(6) . . ?
N2 C8 C9 115.2(6) . . ?
C8 O2 Cu1 109.4(4) . . ?
O3 C9 C8 108.0(5) . . ?
O3 C9 C10 107.9(6) . . ?
C8 C9 C10 115.2(6) . . ?
O3 C9 H9 108.5 . . ?
C8 C9 H9 108.5 . . ?
C10 C9 H9 108.5 . . ?
C9 O3 Cu3 114.5(4) . . ?
C9 O3 Cu2 121.0(4) . . ?
Cu3 O3 Cu2 121.5(2) . . ?
O4 C10 C9 109.2(5) . . ?
O4 C10 C11 111.6(5) . . ?
C9 C10 C11 110.6(6) . . ?
O4 C10 H10 108.4 . . ?
C9 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C10 O4 Cu3 110.8(4) . 3_665 ?
C10 O4 Cu3 111.5(4) . . ?
Cu3 O4 Cu3 114.7(3) 3_665 . ?
O5 C11 N3 129.1(6) . . ?
O5 C11 C10 121.7(6) . . ?
N3 C11 C10 109.1(5) . . ?
C11 N3 N4 119.0(5) . . ?
C11 N3 Cu3 111.4(5) . 3_665 ?
N4 N3 Cu3 120.0(4) . 3_665 ?
C12 N4 N3 118.6(5) . . ?
C12 N4 Cu2 124.0(5) . 3_665 ?
N3 N4 Cu2 117.2(4) . 3_665 ?
N4 C12 C13 125.0(6) . . ?
N4 C12 H12 117.5 . . ?
C13 C12 H12 117.5 . . ?
C18 C13 C14 119.0(6) . . ?
C18 C13 C12 124.5(6) . . ?
C14 C13 C12 116.5(6) . . ?
C15 C14 C13 121.1(8) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.9(8) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.5(7) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 122.0(8) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
O6 C18 C13 123.8(6) . . ?
O6 C18 C17 118.6(7) . . ?
C13 C18 C17 117.6(7) . . ?
C18 O6 Cu2 127.4(5) . 3_665 ?
C19 N5 C23 117.5(6) . . ?
C19 N5 Cu1 121.8(5) . . ?
C23 N5 Cu1 120.6(5) . . ?
N5 C19 C20 123.3(7) . . ?
N5 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C21 C20 C19 119.2(8) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 118.0(7) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C23 C22 C21 119.3(8) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N5 C23 C22 122.5(8) . . ?
N5 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C24 N6 C28 117.8(7) . . ?
C24 N6 Cu1 121.4(5) . . ?
C28 N6 Cu1 119.7(5) . . ?
N6 C24 C25 122.0(8) . . ?
N6 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 119.6(9) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 118.1(10) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C28 C27 C26 119.3(9) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
N6 C28 C27 123.2(8) . . ?
N6 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C29 N7 C33 116.5(8) . . ?
C29 N7 Cu2 125.7(6) . . ?
C33 N7 Cu2 116.8(6) . . ?
N7 C29 C30 123.7(8) . . ?
N7 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 119.4(10) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 117.0(10) . . ?
C32 C31 H31 121.5 . . ?
C30 C31 H31 121.5 . . ?
C33 C32 C31 120.1(9) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N7 C33 C32 123.1(9) . . ?
N7 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C34 O7 Cu4 127.0(5) . . ?
O7 C34 C35 119.1(8) . . ?
O7 C34 C39 124.5(6) . . ?
C35 C34 C39 116.3(7) . . ?
C36 C35 C34 121.4(8) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 122.0(7) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 118.9(8) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C39 121.5(8) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C34 119.9(7) . . ?
C38 C39 C40 116.2(7) . . ?
C34 C39 C40 123.6(6) . . ?
N8 C40 C39 123.5(6) . . ?
N8 C40 H40 118.2 . . ?
C39 C40 H40 118.2 . . ?
C40 N8 N9 120.0(6) . . ?
C40 N8 Cu4 126.6(5) . . ?
N9 N8 Cu4 113.3(4) . . ?
C41 N9 N8 109.8(5) . . ?
C41 N9 Cu5 114.1(4) . . ?
N8 N9 Cu5 135.2(4) . . ?
O8 C41 N9 124.6(6) . . ?
O8 C41 C42 119.6(6) . . ?
N9 C41 C42 115.8(5) . . ?
C41 O8 Cu4 110.3(4) . . ?
O9 C42 C41 108.8(5) . . ?
O9 C42 C43 108.9(5) . . ?
C41 C42 C43 112.1(6) . . ?
O9 C42 H42 109.0 . . ?
C41 C42 H42 109.0 . . ?
C43 C42 H42 109.0 . . ?
C42 O9 Cu6 113.3(4) . . ?
C42 O9 Cu5 119.3(4) . . ?
Cu6 O9 Cu5 117.8(2) . . ?
O10 C43 C44 110.3(5) . . ?
O10 C43 C42 108.7(5) . . ?
C44 C43 C42 112.8(6) . . ?
O10 C43 H43 108.3 . . ?
C44 C43 H43 108.3 . . ?
C42 C43 H43 108.3 . . ?
C43 O10 Cu6 111.8(4) . 2_655 ?
C43 O10 Cu6 111.4(4) . . ?
Cu6 O10 Cu6 116.5(2) 2_655 . ?
C43 O10 Na1 130.1(5) . . ?
Cu6 O10 Na1 93.35(17) 2_655 . ?
Cu6 O10 Na1 92.44(17) . . ?
O11 C44 N10 127.2(6) . . ?
O11 C44 C43 122.8(6) . . ?
N10 C44 C43 110.0(5) . . ?
C44 N10 N11 117.2(5) . . ?
C44 N10 Cu6 112.2(4) . 2_655 ?
N11 N10 Cu6 117.0(4) . 2_655 ?
C45 N11 N10 117.7(6) . . ?
C45 N11 Cu5 123.5(5) . 2_655 ?
N10 N11 Cu5 118.6(4) . 2_655 ?
N11 C45 C46 125.1(6) . . ?
N11 C45 H45 117.4 . . ?
C46 C45 H45 117.4 . . ?
C47 C46 C51 119.1(6) . . ?
C47 C46 C45 118.0(7) . . ?
C51 C46 C45 122.8(6) . . ?
C48 C47 C46 122.1(8) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 119.1(7) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C50 C49 C48 119.7(7) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 122.3(8) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
O12 C51 C46 123.8(6) . . ?
O12 C51 C50 118.6(7) . . ?
C46 C51 C50 117.5(7) . . ?
C51 O12 Cu5 126.3(4) . 2_655 ?
C52 N12 C56 118.7(7) . . ?
C52 N12 Cu4 120.6(6) . . ?
C56 N12 Cu4 120.3(5) . . ?
N12 C52 C53 122.2(9) . . ?
N12 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C54 C53 C52 119.1(9) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 118.8(9) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 118.9(10) . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
N12 C56 C55 122.1(8) . . ?
N12 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C61 N13 C57 115.6(8) . . ?
C61 N13 Cu4 126.7(6) . . ?
C57 N13 Cu4 117.6(6) . . ?
N13 C57 C58 125.7(10) . . ?
N13 C57 H57 117.1 . . ?
C58 C57 H57 117.1 . . ?
C57 C58 C59 117.6(10) . . ?
C57 C58 H58 121.2 . . ?
C59 C58 H58 121.2 . . ?
C60 C59 C58 118.0(10) . . ?
C60 C59 H59 121.0 . . ?
C58 C59 H59 121.0 . . ?
C59 C60 C61 120.7(10) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
N13 C61 C60 122.4(9) . . ?
N13 C61 H61 118.8 . . ?
C60 C61 H61 118.8 . . ?
C62 O13 Na1 128.9(9) . . ?
O13 C62 N14 127.1(13) . . ?
O13 C62 H62 116.4 . . ?
N14 C62 H62 116.4 . . ?
C62 N14 C63 123.9(11) . . ?
C62 N14 C64 118.5(11) . . ?
C63 N14 C64 117.6(11) . . ?
N14 C63 H63A 109.5 . . ?
N14 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N14 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N14 C64 H64A 109.5 . . ?
N14 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N14 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O14 C65 N15 134(3) . . ?
O14 C65 H65 112.8 . . ?
N15 C65 H65 112.8 . . ?
C65 N15 C67 123(2) . . ?
C65 N15 C66 120(2) . . ?
C67 N15 C66 118(3) . . ?
N15 C66 H66A 109.5 . . ?
N15 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N15 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N15 C67 H67A 109.5 . . ?
N15 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N15 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H151 O15 H152 80.2 . . ?
H161 O16 H162 89.7 . . ?

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
Cu1 O1 C1 C6 7.6(11) . . . . ?
Cu1 O1 C1 C2 -172.9(6) . . . . ?
O1 C1 C2 C3 176.9(8) . . . . ?
C6 C1 C2 C3 -3.5(12) . . . . ?
C1 C2 C3 C4 -0.1(14) . . . . ?
C2 C3 C4 C5 2.9(15) . . . . ?
C3 C4 C5 C6 -2.2(14) . . . . ?
C4 C5 C6 C1 -1.4(12) . . . . ?
C4 C5 C6 C7 -179.0(8) . . . . ?
O1 C1 C6 C5 -176.3(7) . . . . ?
C2 C1 C6 C5 4.2(11) . . . . ?
O1 C1 C6 C7 1.1(12) . . . . ?
C2 C1 C6 C7 -178.5(7) . . . . ?
C5 C6 C7 N1 174.8(7) . . . . ?
C1 C6 C7 N1 -2.6(12) . . . . ?
C6 C7 N1 N2 -179.2(6) . . . . ?
C6 C7 N1 Cu1 -4.6(10) . . . . ?
C7 N1 N2 C8 169.8(7) . . . . ?
Cu1 N1 N2 C8 -5.5(7) . . . . ?
C7 N1 N2 Cu2 -10.2(10) . . . . ?
Cu1 N1 N2 Cu2 174.5(4) . . . . ?
N1 N2 C8 O2 -3.2(10) . . . . ?
Cu2 N2 C8 O2 176.8(6) . . . . ?
N1 N2 C8 C9 177.5(6) . . . . ?
Cu2 N2 C8 C9 -2.5(9) . . . . ?
N2 C8 O2 Cu1 9.8(9) . . . . ?
C9 C8 O2 Cu1 -171.0(5) . . . . ?
O2 C8 C9 O3 -179.4(6) . . . . ?
N2 C8 C9 O3 -0.1(9) . . . . ?
O2 C8 C9 C10 60.0(9) . . . . ?
N2 C8 C9 C10 -120.7(7) . . . . ?
C8 C9 O3 Cu3 -157.7(5) . . . . ?
C10 C9 O3 Cu3 -32.6(7) . . . . ?
C8 C9 O3 Cu2 2.9(8) . . . . ?
C10 C9 O3 Cu2 128.0(5) . . . . ?
N3 Cu3 O3 C9 -179.4(5) 2_655 . . . ?
O4 Cu3 O3 C9 15.4(5) . . . . ?
Br1 Cu3 O3 C9 -69.1(5) . . . . ?
N3 Cu3 O3 Cu2 20.1(4) 2_655 . . . ?
O4 Cu3 O3 Cu2 -145.1(4) . . . . ?
Br1 Cu3 O3 Cu2 130.5(3) . . . . ?
O6 Cu2 O3 C9 85.4(8) 2_655 . . . ?
N4 Cu2 O3 C9 179.7(6) 2_655 . . . ?
N2 Cu2 O3 C9 -3.4(6) . . . . ?
N7 Cu2 O3 C9 -89.4(6) . . . . ?
O6 Cu2 O3 Cu3 -115.4(6) 2_655 . . . ?
N4 Cu2 O3 Cu3 -21.1(4) 2_655 . . . ?
N2 Cu2 O3 Cu3 155.9(4) . . . . ?
N7 Cu2 O3 Cu3 69.9(4) . . . . ?
O3 C9 C10 O4 37.5(7) . . . . ?
C8 C9 C10 O4 158.2(6) . . . . ?
O3 C9 C10 C11 160.7(5) . . . . ?
C8 C9 C10 C11 -78.5(7) . . . . ?
C9 C10 O4 Cu3 102.9(5) . . . 3_665 ?
C11 C10 O4 Cu3 -19.8(7) . . . 3_665 ?
C9 C10 O4 Cu3 -26.2(7) . . . . ?
C11 C10 O4 Cu3 -148.8(5) . . . . ?
O4 C10 C11 O5 -142.7(8) . . . . ?
C9 C10 C11 O5 95.4(9) . . . . ?
O4 C10 C11 N3 35.6(9) . . . . ?
C9 C10 C11 N3 -86.2(7) . . . . ?
O5 C11 N3 N4 -1.7(13) . . . . ?
C10 C11 N3 N4 -179.9(6) . . . . ?
O5 C11 N3 Cu3 144.5(8) . . . 3_665 ?
C10 C11 N3 Cu3 -33.7(7) . . . 3_665 ?
C11 N3 N4 C12 -44.2(10) . . . . ?
Cu3 N3 N4 C12 172.5(5) 3_665 . . . ?
C11 N3 N4 Cu2 140.3(6) . . . 3_665 ?
Cu3 N3 N4 Cu2 -3.0(7) 3_665 . . 3_665 ?
N3 N4 C12 C13 -180.0(7) . . . . ?
Cu2 N4 C12 C13 -4.8(11) 3_665 . . . ?
N4 C12 C13 C18 6.6(12) . . . . ?
N4 C12 C13 C14 -172.1(8) . . . . ?
C18 C13 C14 C15 -2.3(12) . . . . ?
C12 C13 C14 C15 176.5(8) . . . . ?
C13 C14 C15 C16 2.0(13) . . . . ?
C14 C15 C16 C17 0.1(14) . . . . ?
C15 C16 C17 C18 -2.0(14) . . . . ?
C14 C13 C18 O6 -177.4(8) . . . . ?
C12 C13 C18 O6 3.9(12) . . . . ?
C14 C13 C18 C17 0.5(11) . . . . ?
C12 C13 C18 C17 -178.2(7) . . . . ?
C16 C17 C18 O6 179.6(8) . . . . ?
C16 C17 C18 C13 1.6(13) . . . . ?
C13 C18 O6 Cu2 -15.3(11) . . . 3_665 ?
C17 C18 O6 Cu2 166.8(6) . . . 3_665 ?
C23 N5 C19 C20 4.0(12) . . . . ?
Cu1 N5 C19 C20 -173.0(6) . . . . ?
N5 C19 C20 C21 -2.9(13) . . . . ?
C19 C20 C21 C22 0.8(15) . . . . ?
C20 C21 C22 C23 0.0(16) . . . . ?
C19 N5 C23 C22 -3.1(13) . . . . ?
Cu1 N5 C23 C22 173.9(8) . . . . ?
C21 C22 C23 N5 1.1(16) . . . . ?
C28 N6 C24 C25 1.8(11) . . . . ?
Cu1 N6 C24 C25 -165.9(6) . . . . ?
N6 C24 C25 C26 -2.5(14) . . . . ?
C24 C25 C26 C27 1.1(15) . . . . ?
C25 C26 C27 C28 0.8(14) . . . . ?
C24 N6 C28 C27 0.2(11) . . . . ?
Cu1 N6 C28 C27 168.1(6) . . . . ?
C26 C27 C28 N6 -1.5(13) . . . . ?
C33 N7 C29 C30 3.6(16) . . . . ?
Cu2 N7 C29 C30 171.8(9) . . . . ?
N7 C29 C30 C31 -4.9(19) . . . . ?
C29 C30 C31 C32 4.9(19) . . . . ?
C30 C31 C32 C33 -4.0(19) . . . . ?
C29 N7 C33 C32 -2.6(15) . . . . ?
Cu2 N7 C33 C32 -171.9(9) . . . . ?
C31 C32 C33 N7 3.0(18) . . . . ?
N8 Cu4 O7 C34 -6.8(8) . . . . ?
N12 Cu4 O7 C34 165.6(7) . . . . ?
N13 Cu4 O7 C34 -98.8(7) . . . . ?
Cu4 O7 C34 C35 -167.9(6) . . . . ?
Cu4 O7 C34 C39 13.7(13) . . . . ?
O7 C34 C35 C36 -178.6(8) . . . . ?
C39 C34 C35 C36 0.0(13) . . . . ?
C34 C35 C36 C37 1.7(15) . . . . ?
C35 C36 C37 C38 -1.5(14) . . . . ?
C36 C37 C38 C39 -0.5(13) . . . . ?
C37 C38 C39 C34 2.1(13) . . . . ?
C37 C38 C39 C40 -171.8(7) . . . . ?
O7 C34 C39 C38 176.6(8) . . . . ?
C35 C34 C39 C38 -1.8(12) . . . . ?
O7 C34 C39 C40 -9.9(14) . . . . ?
C35 C34 C39 C40 171.7(8) . . . . ?
C38 C39 C40 N8 172.5(7) . . . . ?
C34 C39 C40 N8 -1.2(13) . . . . ?
C39 C40 N8 N9 -176.4(7) . . . . ?
C39 C40 N8 Cu4 7.1(11) . . . . ?
C40 N8 N9 C41 175.9(7) . . . . ?
Cu4 N8 N9 C41 -7.1(7) . . . . ?
C40 N8 N9 Cu5 7.6(11) . . . . ?
Cu4 N8 N9 Cu5 -175.5(4) . . . . ?
N8 N9 C41 O8 1.6(10) . . . . ?
Cu5 N9 C41 O8 172.6(6) . . . . ?
N8 N9 C41 C42 179.7(6) . . . . ?
Cu5 N9 C41 C42 -9.3(8) . . . . ?
N9 C41 O8 Cu4 4.6(9) . . . . ?
C42 C41 O8 Cu4 -173.4(5) . . . . ?
O8 C41 C42 O9 -170.6(6) . . . . ?
N9 C41 C42 O9 11.2(9) . . . . ?
O8 C41 C42 C43 68.9(8) . . . . ?
N9 C41 C42 C43 -109.2(7) . . . . ?
C41 C42 O9 Cu6 -153.7(5) . . . . ?
C43 C42 O9 Cu6 -31.3(6) . . . . ?
C41 C42 O9 Cu5 -8.3(8) . . . . ?
C43 C42 O9 Cu5 114.1(5) . . . . ?
O10 Cu6 O9 C42 104.9(11) 3_665 . . . ?
N10 Cu6 O9 C42 173.1(5) 3_665 . . . ?
O10 Cu6 O9 C42 13.6(5) . . . . ?
Br1 Cu6 O9 C42 -69.1(5) . . . . ?
Na1 Cu6 O9 C42 46.7(5) . . . . ?
O10 Cu6 O9 Cu5 -41.1(12) 3_665 . . . ?
N10 Cu6 O9 Cu5 27.0(3) 3_665 . . . ?
O10 Cu6 O9 Cu5 -132.4(3) . . . . ?
Br1 Cu6 O9 Cu5 144.8(2) . . . . ?
Na1 Cu6 O9 Cu5 -99.3(3) . . . . ?
O9 C42 C43 O10 38.0(7) . . . . ?
C41 C42 C43 O10 158.4(5) . . . . ?
O9 C42 C43 C44 160.6(5) . . . . ?
C41 C42 C43 C44 -79.0(7) . . . . ?
C44 C43 O10 Cu6 -19.3(7) . . . 2_655 ?
C42 C43 O10 Cu6 104.9(5) . . . 2_655 ?
C44 C43 O10 Cu6 -151.6(5) . . . . ?
C42 C43 O10 Cu6 -27.4(6) . . . . ?
C44 C43 O10 Na1 95.4(6) . . . . ?
C42 C43 O10 Na1 -140.4(4) . . . . ?
O10 C43 C44 O11 -145.3(7) . . . . ?
C42 C43 C44 O11 92.9(9) . . . . ?
O10 C43 C44 N10 34.3(8) . . . . ?
C42 C43 C44 N10 -87.5(7) . . . . ?
O11 C44 N10 N11 7.3(11) . . . . ?
C43 C44 N10 N11 -172.3(5) . . . . ?
O11 C44 N10 Cu6 146.8(7) . . . 2_655 ?
C43 C44 N10 Cu6 -32.8(7) . . . 2_655 ?
C44 N10 N11 C45 -52.2(9) . . . . ?
Cu6 N10 N11 C45 170.2(5) 2_655 . . . ?
C44 N10 N11 Cu5 132.6(5) . . . 2_655 ?
Cu6 N10 N11 Cu5 -5.0(7) 2_655 . . 2_655 ?
N10 N11 C45 C46 170.9(7) . . . . ?
Cu5 N11 C45 C46 -14.2(11) 2_655 . . . ?
N11 C45 C46 C47 177.8(7) . . . . ?
N11 C45 C46 C51 -6.3(12) . . . . ?
C51 C46 C47 C48 -2.2(11) . . . . ?
C45 C46 C47 C48 173.9(7) . . . . ?
C46 C47 C48 C49 -1.9(12) . . . . ?
C47 C48 C49 C50 3.7(12) . . . . ?
C48 C49 C50 C51 -1.3(13) . . . . ?
C47 C46 C51 O12 -178.6(7) . . . . ?
C45 C46 C51 O12 5.5(12) . . . . ?
C47 C46 C51 C50 4.4(11) . . . . ?
C45 C46 C51 C50 -171.5(7) . . . . ?
C49 C50 C51 O12 -179.9(7) . . . . ?
C49 C50 C51 C46 -2.8(12) . . . . ?
C46 C51 O12 Cu5 17.1(10) . . . 2_655 ?
C50 C51 O12 Cu5 -166.0(5) . . . 2_655 ?
C56 N12 C52 C53 0.7(14) . . . . ?
Cu4 N12 C52 C53 173.5(7) . . . . ?
N12 C52 C53 C54 -2.7(16) . . . . ?
C52 C53 C54 C55 3.9(17) . . . . ?
C53 C54 C55 C56 -3.1(17) . . . . ?
C52 N12 C56 C55 0.1(15) . . . . ?
Cu4 N12 C56 C55 -172.8(8) . . . . ?
C54 C55 C56 N12 1.2(17) . . . . ?
C61 N13 C57 C58 1.3(14) . . . . ?
Cu4 N13 C57 C58 177.1(9) . . . . ?
N13 C57 C58 C59 -0.7(17) . . . . ?
C57 C58 C59 C60 -0.9(17) . . . . ?
C58 C59 C60 C61 1.8(16) . . . . ?
C57 N13 C61 C60 -0.4(12) . . . . ?
Cu4 N13 C61 C60 -175.7(7) . . . . ?
C59 C60 C61 N13 -1.2(15) . . . . ?
Na1 O13 C62 N14 -155.1(10) . . . . ?
O13 C62 N14 C63 2(2) . . . . ?
O13 C62 N14 C64 -174.3(14) . . . . ?
O14 C65 N15 C67 3(4) . . . . ?
O14 C65 N15 C66 178(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
O15 H152 O16 0.85 2.18 2.81(4) 130.4 3_665
O16 H161 O15 0.82 2.39 2.86(4) 117.0 .

_refine_diff_density_max         0.564
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.084


# start Validation Reply Form
_vrf_PLAT910_ALERT_3_B           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)        13 Note
RESPONSE: During the reduction process,some data might be excluded by the program presumably due to the moderate crystal quality.
;

_vrf_PLAT915_ALERT_3_B           
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage       36 %
RESPONSE: During the reduction process,some data might be excluded by the program presumably due to the moderate crystal quality. The chirality of the complex can be determined from the chiral ligand which was used in a pure form. 
;
# end Validation Reply Form


####################################################################### 
# 
# 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_l-kbr_sq
_database_code_depnum_ccdc_archive 'CCDC 1552118'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C192 H168 Br Cu18 N42 K O39, 3(C3 H7 N O), 6(H2 O)'
_chemical_formula_sum            'C201 H201 Br Cu18 K N45 O48'
_chemical_formula_weight         5277.79

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.9(5)
_cell_length_b                   30.9(5)
_cell_length_c                   19.2466(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15914(515)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3387
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      3.288

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             8046
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.058
_shelx_estimated_absorpt_T_min   0.596
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_reflns_number            23038
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9486
_reflns_number_gt                7000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9486
_refine_ls_number_parameters     857
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.002
_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 0.11197(5) 0.71883(6) 0.17596(8) 0.0302(4) Uani 1 1 d . . . . .
Cu2 Cu 0.29155(5) 0.80518(5) 0.19858(8) 0.0282(4) Uani 1 1 d . . . . .
Cu3 Cu 0.33279(6) 0.72735(6) 0.16682(9) 0.0311(4) Uani 1 1 d . . . . .
Cu4 Cu 0.04436(6) 0.50929(6) 0.41284(9) 0.0330(4) Uani 1 1 d . . . . .
Cu5 Cu 0.18763(5) 0.48763(5) 0.38576(8) 0.0263(4) Uani 1 1 d . . . . .
Cu6 Cu 0.28953(5) 0.59556(5) 0.38619(9) 0.0288(4) Uani 1 1 d . . . . .
Br1 Br 0.3333 0.6667 0.27769(17) 0.0627(8) Uani 1 3 d S T P . .
K1 K 0.3333 0.6667 0.5390(3) 0.0499(15) Uani 1 3 d S T P . .
O1 O 0.0814(3) 0.7588(3) 0.1663(5) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.1014(5) 0.8052(5) 0.1788(7) 0.038(4) Uani 1 1 d . . . . .
C2 C 0.0702(5) 0.8277(6) 0.1795(8) 0.047(4) Uani 1 1 d . . . . .
H2 H 0.0357 0.8074 0.1687 0.056 Uiso 1 1 calc R U . . .
C3 C 0.0884(5) 0.8775(5) 0.1951(9) 0.049(4) Uani 1 1 d . . . . .
H3 H 0.0665 0.8908 0.1955 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1386(6) 0.9078(5) 0.2101(8) 0.050(4) Uani 1 1 d . . . . .
H4 H 0.1512 0.9418 0.2224 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1699(5) 0.8887(5) 0.2072(7) 0.034(3) Uani 1 1 d . . . . .
H5 H 0.2045 0.9105 0.2155 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1537(4) 0.8393(4) 0.1929(6) 0.026(3) Uani 1 1 d . . . . .
C7 C 0.1896(5) 0.8231(5) 0.1938(6) 0.026(3) Uani 1 1 d . . . . .
H7 H 0.2238 0.8475 0.1997 0.031 Uiso 1 1 calc R U . . .
N1 N 0.1782(4) 0.7775(4) 0.1873(5) 0.031(3) Uani 1 1 d . . . . .
N2 N 0.2159(4) 0.7643(4) 0.1907(5) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.1954(5) 0.7145(5) 0.1924(7) 0.029(3) Uani 1 1 d . . . . .
O2 O 0.1501(3) 0.6844(3) 0.1924(4) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.2340(4) 0.6982(4) 0.1952(7) 0.027(3) Uani 1 1 d . U . . .
H36 H 0.2287 0.6788 0.2390 0.032 Uiso 1 1 calc R U . . .
O3 O 0.2820(3) 0.7394(3) 0.1967(5) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.2302(4) 0.6646(5) 0.1333(7) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.2245 0.6785 0.0896 0.037 Uiso 1 1 calc R U . . .
O4 O 0.2767(3) 0.6645(3) 0.1280(5) 0.033(2) Uani 1 1 d . . . . .
C11 C 0.1867(5) 0.6106(4) 0.1438(7) 0.027(3) Uani 1 1 d . . . . .
O5 O 0.1456(3) 0.5955(3) 0.1167(5) 0.035(2) Uani 1 1 d . . . . .
N3 N 0.2025(4) 0.5843(4) 0.1829(6) 0.027(2) Uani 1 1 d . . . . .
N4 N 0.1692(4) 0.5347(4) 0.1991(5) 0.023(2) Uani 1 1 d . . . . .
C12 C 0.1245(5) 0.5226(4) 0.2171(6) 0.026(3) Uani 1 1 d . . . . .
H12 H 0.1160 0.5482 0.2181 0.031 Uiso 1 1 calc R U . . .
C13 C 0.0854(4) 0.4716(5) 0.2363(6) 0.032(3) Uani 1 1 d . . . . .
C14 C 0.0373(5) 0.4653(6) 0.2469(7) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.0336 0.4940 0.2422 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0035(5) 0.4219(6) 0.2631(7) 0.044(4) Uani 1 1 d . . . . .
H15 H -0.0350 0.4194 0.2711 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0033(5) 0.3804(6) 0.2676(7) 0.045(4) Uani 1 1 d . . . . .
H16 H -0.0247 0.3483 0.2762 0.054 Uiso 1 1 calc R U . . .
C17 C 0.0502(5) 0.3856(5) 0.2598(7) 0.042(4) Uani 1 1 d . . . . .
H17 H 0.0538 0.3570 0.2649 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0926(5) 0.4319(5) 0.2445(6) 0.030(3) Uani 1 1 d . . . . .
O6 O 0.1355(4) 0.4330(4) 0.2361(6) 0.056(3) Uani 1 1 d . . . . .
N5 N 0.0464(4) 0.6569(4) 0.1948(6) 0.034(3) Uani 1 1 d . . . . .
C19 C 0.0381(5) 0.6119(5) 0.1830(7) 0.036(3) Uani 1 1 d . . . . .
H19 H 0.0659 0.6091 0.1678 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0060(5) 0.5685(5) 0.1903(7) 0.039(3) Uani 1 1 d . . . . .
H20 H -0.0087 0.5370 0.1813 0.047 Uiso 1 1 calc R U . . .
C21 C -0.0460(6) 0.5720(6) 0.2108(8) 0.051(4) Uani 1 1 d . . . . .
H21 H -0.0778 0.5427 0.2146 0.061 Uiso 1 1 calc R U . . .
C22 C -0.0407(5) 0.6186(5) 0.2265(9) 0.052(4) Uani 1 1 d . . . . .
H22 H -0.0681 0.6219 0.2421 0.062 Uiso 1 1 calc R U . . .
C23 C 0.0079(5) 0.6607(5) 0.2177(8) 0.045(4) Uani 1 1 d . . . . .
H23 H 0.0131 0.6929 0.2288 0.054 Uiso 1 1 calc R U . . .
N6 N 0.1181(4) 0.7116(4) 0.0560(5) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.1364(5) 0.6840(5) 0.0314(7) 0.036(3) Uani 1 1 d . . . . .
H24 H 0.1381 0.6603 0.0609 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1536(6) 0.6893(5) -0.0375(7) 0.044(4) Uani 1 1 d . . . . .
H25 H 0.1678 0.6702 -0.0542 0.053 Uiso 1 1 calc R U . . .
C26 C 0.1495(6) 0.7217(6) -0.0790(8) 0.055(4) Uani 1 1 d . . . . .
H26 H 0.1602 0.7253 -0.1260 0.065 Uiso 1 1 calc R U . . .
C27 C 0.1291(5) 0.7509(5) -0.0531(9) 0.048(4) Uani 1 1 d . . . . .
H27 H 0.1259 0.7743 -0.0814 0.058 Uiso 1 1 calc R U . . .
C28 C 0.1149(5) 0.7434(5) 0.0134(7) 0.032(3) Uani 1 1 d . . . . .
H28 H 0.1013 0.7627 0.0316 0.038 Uiso 1 1 calc R U . . .
N7 N 0.2965(4) 0.8399(5) 0.0792(7) 0.052(3) Uani 1 1 d . . . . .
C29 C 0.2595(6) 0.8249(6) 0.0332(7) 0.047(4) Uani 1 1 d . . . . .
H29 H 0.2298 0.7945 0.0436 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2594(7) 0.8476(8) -0.0257(9) 0.087(7) Uani 1 1 d . . . . .
H30 H 0.2312 0.8338 -0.0558 0.105 Uiso 1 1 calc R U . . .
C31 C 0.3017(7) 0.8917(8) -0.0407(11) 0.098(8) Uani 1 1 d . . . . .
H31 H 0.3033 0.9103 -0.0809 0.118 Uiso 1 1 calc R U . . .
C32 C 0.3419(6) 0.9087(6) 0.0035(10) 0.070(5) Uani 1 1 d . . . . .
H32 H 0.3726 0.9381 -0.0071 0.084 Uiso 1 1 calc R U . . .
C33 C 0.3368(6) 0.8825(6) 0.0627(8) 0.058(5) Uani 1 1 d . . . . .
H33 H 0.3641 0.8958 0.0943 0.070 Uiso 1 1 calc R U . . .
O7 O -0.0196(3) 0.4516(4) 0.4301(5) 0.045(3) Uani 1 1 d . . . . .
C34 C -0.0285(4) 0.4048(5) 0.4317(7) 0.036(3) Uani 1 1 d . . . . .
C35 C -0.0792(5) 0.3668(6) 0.4345(8) 0.047(4) Uani 1 1 d . . . . .
H35 H -0.1042 0.3761 0.4369 0.057 Uiso 1 1 calc R U . . .
C36 C -0.0929(5) 0.3195(6) 0.4339(8) 0.051(4) Uani 1 1 d . . . . .
H36A H -0.1275 0.2953 0.4314 0.061 Uiso 1 1 calc R U . . .
C37 C -0.0577(6) 0.3039(5) 0.4370(8) 0.050(4) Uani 1 1 d . . . . .
H37 H -0.0676 0.2695 0.4389 0.060 Uiso 1 1 calc R U . . .
C38 C -0.0087(5) 0.3400(5) 0.4370(6) 0.034(3) Uani 1 1 d . . . . .
H38 H 0.0155 0.3298 0.4404 0.040 Uiso 1 1 calc R U . . .
C39 C 0.0081(5) 0.3909(5) 0.4324(7) 0.033(3) Uani 1 1 d . . . . .
C40 C 0.0600(5) 0.4239(5) 0.4221(7) 0.032(3) Uani 1 1 d . . . . .
H40 H 0.0819 0.4105 0.4233 0.038 Uiso 1 1 calc R U . . .
N8 N 0.0789(4) 0.4710(4) 0.4112(5) 0.025(2) Uani 1 1 d . . . . .
N9 N 0.1302(3) 0.5008(4) 0.3997(5) 0.022(2) Uani 1 1 d . . . . .
C41 C 0.1405(4) 0.5467(4) 0.3826(6) 0.023(3) Uani 1 1 d . . . . .
O8 O 0.1092(3) 0.5615(3) 0.3798(4) 0.026(2) Uani 1 1 d . . . . .
C42 C 0.1949(4) 0.5832(4) 0.3675(6) 0.020(3) Uani 1 1 d . . . . .
H42 H 0.1975 0.6003 0.3223 0.024 Uiso 1 1 calc R U . . .
O9 O 0.2213(3) 0.5573(3) 0.3627(5) 0.031(2) Uani 1 1 d . . . . .
C43 C 0.2187(4) 0.6229(4) 0.4256(7) 0.028(3) Uani 1 1 d . . . . .
H43 H 0.2061 0.6062 0.4715 0.034 Uiso 1 1 calc R U . . .
O10 O 0.2722(3) 0.6437(3) 0.4233(5) 0.029(2) Uani 1 1 d . . . . .
C44 C 0.2067(4) 0.6658(5) 0.4186(7) 0.028(3) Uani 1 1 d . . . . .
O11 O 0.1707(3) 0.6641(3) 0.4496(5) 0.034(2) Uani 1 1 d . . . . .
N10 N 0.2393(4) 0.7023(4) 0.3785(6) 0.031(3) Uani 1 1 d . . . . .
N11 N 0.2365(4) 0.7458(4) 0.3757(5) 0.027(2) Uani 1 1 d . . . . .
C45 C 0.1940(5) 0.7420(5) 0.3607(6) 0.029(3) Uani 1 1 d . . . . .
H45 H 0.1679 0.7104 0.3458 0.034 Uiso 1 1 calc R U . . .
C46 C 0.1831(5) 0.7824(5) 0.3651(6) 0.029(3) Uani 1 1 d . . . . .
C47 C 0.1358(5) 0.7729(6) 0.3479(7) 0.037(3) Uani 1 1 d . . . . .
H47 H 0.1133 0.7412 0.3284 0.045 Uiso 1 1 calc R U . . .
C48 C 0.1189(5) 0.8060(6) 0.3570(7) 0.038(3) Uani 1 1 d . . . . .
H48 H 0.0857 0.7972 0.3448 0.046 Uiso 1 1 calc R U . . .
C49 C 0.1516(5) 0.8525(5) 0.3844(8) 0.043(4) Uani 1 1 d . . . . .
H49 H 0.1408 0.8761 0.3906 0.052 Uiso 1 1 calc R U . . .
C50 C 0.2008(5) 0.8656(5) 0.4033(7) 0.034(3) Uani 1 1 d . . . . .
H50 H 0.2226 0.8974 0.4230 0.041 Uiso 1 1 calc R U . . .
C51 C 0.2176(5) 0.8307(5) 0.3927(6) 0.026(3) Uani 1 1 d . . . . .
O12 O 0.2640(3) 0.8445(3) 0.4092(5) 0.035(2) Uani 1 1 d . . . . .
N12 N 0.0134(4) 0.5533(4) 0.3997(5) 0.034(3) Uani 1 1 d . . . . .
C52 C -0.0360(6) 0.5335(7) 0.4031(8) 0.050(4) Uani 1 1 d . . . . .
H52 H -0.0567 0.4982 0.4056 0.060 Uiso 1 1 calc R U . . .
C53 C -0.0574(6) 0.5625(7) 0.4030(9) 0.057(5) Uani 1 1 d . . . . .
H53 H -0.0927 0.5476 0.4057 0.068 Uiso 1 1 calc R U . . .
C54 C -0.0288(7) 0.6124(9) 0.3991(8) 0.065(6) Uani 1 1 d . . . . .
H54 H -0.0436 0.6328 0.3979 0.079 Uiso 1 1 calc R U . . .
C55 C 0.0227(6) 0.6338(6) 0.3968(8) 0.055(4) Uani 1 1 d . . . . .
H55 H 0.0437 0.6690 0.3951 0.066 Uiso 1 1 calc R U . . .
C56 C 0.0429(6) 0.6027(6) 0.3971(8) 0.047(4) Uani 1 1 d . . . . .
H56 H 0.0781 0.6168 0.3954 0.056 Uiso 1 1 calc R U . . .
N13 N 0.0642(5) 0.5299(5) 0.5298(5) 0.038(3) Uani 1 1 d . . . . .
C57 C 0.0422(6) 0.4911(7) 0.5754(8) 0.057(4) Uani 1 1 d . . . . .
H57 H 0.0207 0.4583 0.5584 0.068 Uiso 1 1 calc R U . . .
C58 C 0.0505(8) 0.4988(8) 0.6463(9) 0.076(4) Uani 1 1 d . . . . .
H58 H 0.0338 0.4710 0.6768 0.091 Uiso 1 1 calc R U . . .
C59 C 0.0809(8) 0.5432(8) 0.6731(9) 0.076(4) Uani 1 1 d . . . . .
H59 H 0.0844 0.5490 0.7218 0.091 Uiso 1 1 calc R U . . .
C60 C 0.1073(8) 0.5809(7) 0.6251(9) 0.085(7) Uani 1 1 d . . . . .
H60 H 0.1338 0.6122 0.6407 0.102 Uiso 1 1 calc R U . . .
C61 C 0.0962(6) 0.5740(6) 0.5549(8) 0.051(4) Uani 1 1 d . . . . .
H61 H 0.1120 0.6017 0.5243 0.061 Uiso 1 1 calc R U . . .
O13 O 0.2554(6) 0.5762(6) 0.5607(8) 0.108(3) Uani 1 1 d D . . . .
C62 C 0.2554(8) 0.5374(7) 0.5535(12) 0.108(3) Uani 1 1 d D . . . .
H62 H 0.2847 0.5363 0.5422 0.129 Uiso 1 1 calc R U . . .
N14 N 0.2099(7) 0.4951(7) 0.5627(10) 0.108(3) Uani 1 1 d D . . . .
C63 C 0.1587(8) 0.4824(9) 0.5753(12) 0.108(3) Uani 1 1 d D . . . .
H63A H 0.1376 0.4460 0.5785 0.162 Uiso 1 1 calc R U . . .
H63B H 0.1568 0.4977 0.6189 0.162 Uiso 1 1 calc R U . . .
H63C H 0.1471 0.4949 0.5369 0.162 Uiso 1 1 calc R U . . .
C64 C 0.2221(8) 0.4554(8) 0.5603(12) 0.099(8) Uani 1 1 d D . . . .
H64A H 0.1916 0.4230 0.5664 0.149 Uiso 1 1 calc R U . . .
H64B H 0.2372 0.4560 0.5152 0.149 Uiso 1 1 calc R U . . .
H64C H 0.2458 0.4604 0.5975 0.149 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.90(3) . ?
Cu1 N1 1.95(3) . ?
Cu1 O2 1.97(3) . ?
Cu1 N5 2.00(3) . ?
Cu1 N6 2.337(11) . ?
Cu2 O6 1.89(3) 3_565 ?
Cu2 O3 1.90(3) . ?
Cu2 N4 2.01(3) 3_565 ?
Cu2 N2 2.03(3) . ?
Cu2 N7 2.508(15) . ?
Cu3 O3 1.88(3) . ?
Cu3 O4 1.92(3) 3_565 ?
Cu3 N3 1.95(3) 3_565 ?
Cu3 O4 1.99(3) . ?
Cu3 Br1 2.85(2) . ?
Cu4 O7 1.92(3) . ?
Cu4 O8 1.95(3) . ?
Cu4 N8 1.95(3) . ?
Cu4 N12 2.03(3) . ?
Cu4 N13 2.337(11) . ?
Cu5 O12 1.88(3) 2_665 ?
Cu5 O9 1.92(3) . ?
Cu5 N11 2.02(3) 2_665 ?
Cu5 N9 2.03(3) . ?
Cu6 O9 1.88(3) . ?
Cu6 O10 1.92(3) 2_665 ?
Cu6 O10 1.95(3) . ?
Cu6 N10 1.95(3) 2_665 ?
Cu6 Br1 2.84(2) . ?
Cu6 K1 3.512(18) . ?
Br1 Cu6 2.84(2) 3_565 ?
Br1 Cu6 2.84(2) 2_665 ?
Br1 Cu3 2.85(2) 3_565 ?
Br1 Cu3 2.85(2) 2_665 ?
K1 O13 2.66(4) 3_565 ?
K1 O13 2.66(4) 2_665 ?
K1 O13 2.66(4) . ?
K1 O10 2.773(19) 3_565 ?
K1 O10 2.773(19) . ?
K1 O10 2.773(19) 2_665 ?
K1 C62 3.49(6) . ?
K1 C62 3.49(6) 3_565 ?
K1 C62 3.49(6) 2_665 ?
K1 Cu6 3.512(18) 3_565 ?
K1 Cu6 3.512(18) 2_665 ?
O1 C1 1.27(3) . ?
C1 C2 1.44(3) . ?
C1 C6 1.45(3) . ?
C2 C3 1.38(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.43(3) . ?
C7 N1 1.28(3) . ?
C7 H7 0.9500 . ?
N1 N2 1.41(3) . ?
N2 C8 1.34(3) . ?
C8 O2 1.23(2) . ?
C8 C9 1.51(3) . ?
C9 O3 1.39(3) . ?
C9 C10 1.55(2) . ?
C9 H36 1.0000 . ?
C10 O4 1.44(3) . ?
C10 C11 1.55(3) . ?
C10 H13 1.0000 . ?
O4 Cu3 1.92(3) 2_665 ?
C11 O5 1.23(2) . ?
C11 N3 1.36(2) . ?
N3 N4 1.39(3) . ?
N3 Cu3 1.95(3) 2_665 ?
N4 C12 1.29(2) . ?
N4 Cu2 2.01(3) 2_665 ?
C12 C13 1.47(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.36(3) . ?
C13 C14 1.42(3) . ?
C14 C15 1.34(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.39(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.40(3) . ?
C17 H17 0.9500 . ?
C18 O6 1.32(3) . ?
O6 Cu2 1.89(3) 2_665 ?
N5 C19 1.30(3) . ?
N5 C23 1.33(3) . ?
C19 C20 1.36(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.35(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.40(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.42(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N6 C28 1.32(2) . ?
N6 C24 1.32(3) . ?
C24 C25 1.408(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.34(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.42(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.34(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N7 C33 1.32(3) . ?
N7 C29 1.33(2) . ?
C29 C30 1.34(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.37(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.38(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.36(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O7 C34 1.33(3) . ?
C34 C39 1.40(3) . ?
C34 C35 1.41(3) . ?
C35 C36 1.30(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.39(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.36(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.39(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.42(3) . ?
C40 N8 1.29(3) . ?
C40 H40 0.9500 . ?
N8 N9 1.40(3) . ?
N9 C41 1.33(2) . ?
C41 O8 1.26(2) . ?
C41 C42 1.51(3) . ?
C42 O9 1.40(3) . ?
C42 C43 1.55(2) . ?
C42 H42 1.0000 . ?
C43 O10 1.45(3) . ?
C43 C44 1.55(3) . ?
C43 H43 1.0000 . ?
O10 Cu6 1.92(3) 3_565 ?
C44 O11 1.24(2) . ?
C44 N10 1.32(2) . ?
N10 N11 1.39(3) . ?
N10 Cu6 1.95(3) 3_565 ?
N11 C45 1.29(3) . ?
N11 Cu5 2.02(3) 3_565 ?
C45 C46 1.45(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.38(3) . ?
C46 C51 1.43(3) . ?
C47 C48 1.37(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.38(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.41(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.43(3) . ?
C50 H50 0.9500 . ?
C51 O12 1.31(2) . ?
O12 Cu5 1.88(3) 3_565 ?
N12 C52 1.33(3) . ?
N12 C56 1.33(3) . ?
C52 C53 1.35(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.34(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.38(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.38(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N13 C61 1.31(3) . ?
N13 C57 1.36(2) . ?
C57 C58 1.39(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.32(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.39(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.38(2) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
O13 C62 1.20(2) . ?
C62 N14 1.37(2) . ?
C62 H62 0.9500 . ?
N14 C63 1.45(3) . ?
N14 C64 1.45(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
O1 Cu1 N1 92.2(4) . . ?
O1 Cu1 O2 173.0(4) . . ?
N1 Cu1 O2 81.4(4) . . ?
O1 Cu1 N5 92.6(4) . . ?
N1 Cu1 N5 162.9(5) . . ?
O2 Cu1 N5 92.7(4) . . ?
O1 Cu1 N6 93.2(5) . . ?
N1 Cu1 N6 95.9(4) . . ?
O2 Cu1 N6 90.4(5) . . ?
N5 Cu1 N6 100.3(4) . . ?
O6 Cu2 O3 158.6(6) 3_565 . ?
O6 Cu2 N4 94.3(4) 3_565 3_565 ?
O3 Cu2 N4 87.7(4) . 3_565 ?
O6 Cu2 N2 99.0(4) 3_565 . ?
O3 Cu2 N2 79.5(4) . . ?
N4 Cu2 N2 166.7(4) 3_565 . ?
O6 Cu2 N7 88.8(8) 3_565 . ?
O3 Cu2 N7 112.5(5) . . ?
N4 Cu2 N7 91.2(4) 3_565 . ?
N2 Cu2 N7 90.2(4) . . ?
O3 Cu3 O4 171.8(4) . 3_565 ?
O3 Cu3 N3 89.6(4) . 3_565 ?
O4 Cu3 N3 85.1(4) 3_565 3_565 ?
O3 Cu3 O4 84.4(4) . . ?
O4 Cu3 O4 99.0(6) 3_565 . ?
N3 Cu3 O4 163.1(4) 3_565 . ?
O3 Cu3 Br1 100.5(6) . . ?
O4 Cu3 Br1 87.2(6) 3_565 . ?
N3 Cu3 Br1 110.8(5) 3_565 . ?
O4 Cu3 Br1 85.8(6) . . ?
O7 Cu4 O8 169.5(4) . . ?
O7 Cu4 N8 93.5(4) . . ?
O8 Cu4 N8 81.3(4) . . ?
O7 Cu4 N12 91.8(4) . . ?
O8 Cu4 N12 92.2(4) . . ?
N8 Cu4 N12 171.0(4) . . ?
O7 Cu4 N13 95.4(6) . . ?
O8 Cu4 N13 93.9(7) . . ?
N8 Cu4 N13 91.8(4) . . ?
N12 Cu4 N13 94.9(4) . . ?
O12 Cu5 O9 179.1(4) 2_665 . ?
O12 Cu5 N11 91.8(4) 2_665 2_665 ?
O9 Cu5 N11 87.5(4) . 2_665 ?
O12 Cu5 N9 99.7(4) 2_665 . ?
O9 Cu5 N9 81.0(4) . . ?
N11 Cu5 N9 167.5(4) 2_665 . ?
O9 Cu6 O10 171.1(4) . 2_665 ?
O9 Cu6 O10 85.4(4) . . ?
O10 Cu6 O10 95.2(5) 2_665 . ?
O9 Cu6 N10 91.3(4) . 2_665 ?
O10 Cu6 N10 85.3(4) 2_665 2_665 ?
O10 Cu6 N10 161.1(5) . 2_665 ?
O9 Cu6 Br1 105.1(6) . . ?
O10 Cu6 Br1 83.8(6) 2_665 . ?
O10 Cu6 Br1 83.4(6) . . ?
N10 Cu6 Br1 115.4(5) 2_665 . ?
O9 Cu6 K1 123.6(3) . . ?
O10 Cu6 K1 51.9(3) 2_665 . ?
O10 Cu6 K1 51.9(3) . . ?
N10 Cu6 K1 117.1(4) 2_665 . ?
Cu6 Br1 Cu6 71.8(7) 3_565 2_665 ?
Cu6 Br1 Cu6 71.8(7) 3_565 . ?
Cu6 Br1 Cu6 71.8(7) 2_665 . ?
Cu6 Br1 Cu3 154.8(2) 3_565 3_565 ?
Cu6 Br1 Cu3 97.8(9) 2_665 3_565 ?
Cu6 Br1 Cu3 127.9(5) . 3_565 ?
Cu6 Br1 Cu3 127.9(5) 3_565 2_665 ?
Cu6 Br1 Cu3 154.8(2) 2_665 2_665 ?
Cu6 Br1 Cu3 97.8(9) . 2_665 ?
Cu3 Br1 Cu3 69.9(7) 3_565 2_665 ?
Cu6 Br1 Cu3 97.8(9) 3_565 . ?
Cu6 Br1 Cu3 127.9(5) 2_665 . ?
Cu6 Br1 Cu3 154.8(2) . . ?
Cu3 Br1 Cu3 69.9(7) 3_565 . ?
Cu3 Br1 Cu3 69.9(7) 2_665 . ?
O13 K1 O13 117.6(2) 3_565 2_665 ?
O13 K1 O13 117.6(2) 3_565 . ?
O13 K1 O13 117.6(2) 2_665 . ?
O13 K1 O10 73.4(6) 3_565 3_565 ?
O13 K1 O10 88.2(5) 2_665 3_565 ?
O13 K1 O10 134.1(5) . 3_565 ?
O13 K1 O10 88.2(5) 3_565 . ?
O13 K1 O10 134.1(5) 2_665 . ?
O13 K1 O10 73.4(6) . . ?
O10 K1 O10 62.1(8) 3_565 . ?
O13 K1 O10 134.1(5) 3_565 2_665 ?
O13 K1 O10 73.4(6) 2_665 2_665 ?
O13 K1 O10 88.2(5) . 2_665 ?
O10 K1 O10 62.1(8) 3_565 2_665 ?
O10 K1 O10 62.1(8) . 2_665 ?
O13 K1 C62 133.9(5) 3_565 . ?
O13 K1 C62 103.2(4) 2_665 . ?
O13 K1 C62 16.3(4) . . ?
O10 K1 C62 131.1(6) 3_565 . ?
O10 K1 C62 77.3(5) . . ?
O10 K1 C62 75.8(5) 2_665 . ?
O13 K1 C62 16.3(4) 3_565 3_565 ?
O13 K1 C62 133.9(5) 2_665 3_565 ?
O13 K1 C62 103.2(4) . 3_565 ?
O10 K1 C62 77.3(5) 3_565 3_565 ?
O10 K1 C62 75.8(5) . 3_565 ?
O10 K1 C62 131.1(6) 2_665 3_565 ?
C62 K1 C62 119.37(12) . 3_565 ?
O13 K1 C62 103.2(4) 3_565 2_665 ?
O13 K1 C62 16.3(4) 2_665 2_665 ?
O13 K1 C62 133.9(4) . 2_665 ?
O10 K1 C62 75.8(5) 3_565 2_665 ?
O10 K1 C62 131.1(6) . 2_665 ?
O10 K1 C62 77.3(5) 2_665 2_665 ?
C62 K1 C62 119.37(11) . 2_665 ?
C62 K1 C62 119.37(12) 3_565 2_665 ?
O13 K1 Cu6 120.9(4) 3_565 . ?
O13 K1 Cu6 105.8(4) 2_665 . ?
O13 K1 Cu6 67.1(7) . . ?
O10 K1 Cu6 69.7(9) 3_565 . ?
O10 K1 Cu6 33.6(4) . . ?
O10 K1 Cu6 33.1(4) 2_665 . ?
C62 K1 Cu6 61.4(6) . . ?
C62 K1 Cu6 109.4(4) 3_565 . ?
C62 K1 Cu6 110.3(4) 2_665 . ?
O13 K1 Cu6 67.1(7) 3_565 3_565 ?
O13 K1 Cu6 120.9(4) 2_665 3_565 ?
O13 K1 Cu6 105.8(4) . 3_565 ?
O10 K1 Cu6 33.6(4) 3_565 3_565 ?
O10 K1 Cu6 33.1(4) . 3_565 ?
O10 K1 Cu6 69.7(9) 2_665 3_565 ?
C62 K1 Cu6 110.3(4) . 3_565 ?
C62 K1 Cu6 61.4(6) 3_565 3_565 ?
C62 K1 Cu6 109.4(4) 2_665 3_565 ?
Cu6 K1 Cu6 56.5(7) . 3_565 ?
O13 K1 Cu6 105.8(4) 3_565 2_665 ?
O13 K1 Cu6 67.1(7) 2_665 2_665 ?
O13 K1 Cu6 120.9(4) . 2_665 ?
O10 K1 Cu6 33.1(4) 3_565 2_665 ?
O10 K1 Cu6 69.7(9) . 2_665 ?
O10 K1 Cu6 33.6(4) 2_665 2_665 ?
C62 K1 Cu6 109.4(4) . 2_665 ?
C62 K1 Cu6 110.3(4) 3_565 2_665 ?
C62 K1 Cu6 61.4(6) 2_665 2_665 ?
Cu6 K1 Cu6 56.5(7) . 2_665 ?
Cu6 K1 Cu6 56.5(7) 3_565 2_665 ?
C1 O1 Cu1 126.6(9) . . ?
O1 C1 C2 118.7(13) . . ?
O1 C1 C6 126.4(13) . . ?
C2 C1 C6 114.9(12) . . ?
C3 C2 C1 122.7(13) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 119.5(13) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.8(13) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 123.0(13) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 118.1(11) . . ?
C5 C6 C1 120.0(12) . . ?
C7 C6 C1 121.9(11) . . ?
N1 C7 C6 123.5(12) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 N1 N2 120.0(10) . . ?
C7 N1 Cu1 128.2(9) . . ?
N2 N1 Cu1 111.7(8) . . ?
C8 N2 N1 110.4(10) . . ?
C8 N2 Cu2 116.6(8) . . ?
N1 N2 Cu2 132.9(8) . . ?
O2 C8 N2 124.8(12) . . ?
O2 C8 C9 122.5(11) . . ?
N2 C8 C9 112.7(11) . . ?
C8 O2 Cu1 110.7(8) . . ?
O3 C9 C8 110.8(10) . . ?
O3 C9 C10 108.6(10) . . ?
C8 C9 C10 113.0(11) . . ?
O3 C9 H36 108.1 . . ?
C8 C9 H36 108.1 . . ?
C10 C9 H36 108.1 . . ?
C9 O3 Cu3 115.4(7) . . ?
C9 O3 Cu2 120.2(7) . . ?
Cu3 O3 Cu2 121.3(5) . . ?
O4 C10 C9 108.4(10) . . ?
O4 C10 C11 109.6(10) . . ?
C9 C10 C11 111.0(11) . . ?
O4 C10 H13 109.3 . . ?
C9 C10 H13 109.3 . . ?
C11 C10 H13 109.3 . . ?
C10 O4 Cu3 112.5(7) . 2_665 ?
C10 O4 Cu3 110.6(7) . . ?
Cu3 O4 Cu3 113.2(6) 2_665 . ?
O5 C11 N3 128.3(11) . . ?
O5 C11 C10 121.9(11) . . ?
N3 C11 C10 109.8(10) . . ?
C11 N3 N4 119.4(10) . . ?
C11 N3 Cu3 112.4(9) . 2_665 ?
N4 N3 Cu3 119.4(7) . 2_665 ?
C12 N4 N3 118.5(10) . . ?
C12 N4 Cu2 123.4(8) . 2_665 ?
N3 N4 Cu2 118.0(7) . 2_665 ?
N4 C12 C13 124.4(11) . . ?
N4 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C18 C13 C14 119.7(12) . . ?
C18 C13 C12 125.3(12) . . ?
C14 C13 C12 115.1(12) . . ?
C15 C14 C13 124.5(14) . . ?
C15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
C14 C15 C16 115.9(13) . . ?
C14 C15 H15 122.1 . . ?
C16 C15 H15 122.1 . . ?
C17 C16 C15 120.9(13) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 121.9(14) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
O6 C18 C13 125.3(12) . . ?
O6 C18 C17 117.7(12) . . ?
C13 C18 C17 117.0(12) . . ?
C18 O6 Cu2 126.4(8) . 2_665 ?
C19 N5 C23 116.5(12) . . ?
C19 N5 Cu1 123.6(9) . . ?
C23 N5 Cu1 119.9(9) . . ?
N5 C19 C20 126.9(14) . . ?
N5 C19 H19 116.6 . . ?
C20 C19 H19 116.6 . . ?
C21 C20 C19 117.2(14) . . ?
C21 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
C20 C21 C22 120.3(14) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 116.3(14) . . ?
C21 C22 H22 121.9 . . ?
C23 C22 H22 121.9 . . ?
N5 C23 C22 122.8(13) . . ?
N5 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C28 N6 C24 118.2(14) . . ?
C28 N6 Cu1 120.1(10) . . ?
C24 N6 Cu1 119.7(9) . . ?
N6 C24 C25 121.4(13) . . ?
N6 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 118.5(15) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 120.3(16) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 116.0(15) . . ?
C28 C27 H27 122.0 . . ?
C26 C27 H27 122.0 . . ?
N6 C28 C27 125.6(14) . . ?
N6 C28 H28 117.2 . . ?
C27 C28 H28 117.2 . . ?
C33 N7 C29 113.9(15) . . ?
C33 N7 Cu2 118.2(10) . . ?
C29 N7 Cu2 127.0(11) . . ?
N7 C29 C30 127.6(16) . . ?
N7 C29 H29 116.2 . . ?
C30 C29 H29 116.2 . . ?
C29 C30 C31 116.7(16) . . ?
C29 C30 H30 121.6 . . ?
C31 C30 H30 121.6 . . ?
C30 C31 C32 118.8(18) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 118.5(17) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
N7 C33 C32 124.4(15) . . ?
N7 C33 H33 117.8 . . ?
C32 C33 H33 117.8 . . ?
C34 O7 Cu4 124.9(8) . . ?
O7 C34 C39 125.1(11) . . ?
O7 C34 C35 116.5(13) . . ?
C39 C34 C35 118.3(14) . . ?
C36 C35 C34 122.5(15) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C37 121.0(14) . . ?
C35 C36 H36A 119.5 . . ?
C37 C36 H36A 119.5 . . ?
C38 C37 C36 117.3(13) . . ?
C38 C37 H37 121.4 . . ?
C36 C37 H37 121.4 . . ?
C37 C38 C39 124.2(13) . . ?
C37 C38 H38 117.9 . . ?
C39 C38 H38 117.9 . . ?
C38 C39 C34 116.5(12) . . ?
C38 C39 C40 118.1(12) . . ?
C34 C39 C40 125.1(13) . . ?
N8 C40 C39 123.0(12) . . ?
N8 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C40 N8 N9 119.7(10) . . ?
C40 N8 Cu4 127.5(9) . . ?
N9 N8 Cu4 112.8(7) . . ?
C41 N9 N8 109.3(9) . . ?
C41 N9 Cu5 114.5(7) . . ?
N8 N9 Cu5 135.0(8) . . ?
O8 C41 N9 125.5(10) . . ?
O8 C41 C42 119.3(10) . . ?
N9 C41 C42 115.2(10) . . ?
C41 O8 Cu4 110.0(7) . . ?
O9 C42 C41 109.6(9) . . ?
O9 C42 C43 108.5(9) . . ?
C41 C42 C43 111.3(11) . . ?
O9 C42 H42 109.1 . . ?
C41 C42 H42 109.1 . . ?
C43 C42 H42 109.1 . . ?
C42 O9 Cu6 114.5(6) . . ?
C42 O9 Cu5 118.7(7) . . ?
Cu6 O9 Cu5 117.3(5) . . ?
O10 C43 C42 108.3(10) . . ?
O10 C43 C44 109.2(9) . . ?
C42 C43 C44 113.2(10) . . ?
O10 C43 H43 108.7 . . ?
C42 C43 H43 108.7 . . ?
C44 C43 H43 108.7 . . ?
C43 O10 Cu6 112.0(7) . 3_565 ?
C43 O10 Cu6 111.2(7) . . ?
Cu6 O10 Cu6 118.3(6) 3_565 . ?
C43 O10 K1 124.8(8) . . ?
Cu6 O10 K1 95.1(6) 3_565 . ?
Cu6 O10 K1 94.5(6) . . ?
O11 C44 N10 127.1(12) . . ?
O11 C44 C43 121.1(11) . . ?
N10 C44 C43 111.8(10) . . ?
C44 N10 N11 117.2(11) . . ?
C44 N10 Cu6 111.8(9) . 3_565 ?
N11 N10 Cu6 116.8(7) . 3_565 ?
C45 N11 N10 118.2(11) . . ?
C45 N11 Cu5 122.7(9) . 3_565 ?
N10 N11 Cu5 118.8(7) . 3_565 ?
N11 C45 C46 125.0(12) . . ?
N11 C45 H45 117.5 . . ?
C46 C45 H45 117.5 . . ?
C47 C46 C51 117.9(12) . . ?
C47 C46 C45 118.8(12) . . ?
C51 C46 C45 123.0(10) . . ?
C48 C47 C46 124.7(14) . . ?
C48 C47 H47 117.7 . . ?
C46 C47 H47 117.7 . . ?
C47 C48 C49 118.0(13) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
C48 C49 C50 121.2(13) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 119.6(13) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
O12 C51 C50 118.0(12) . . ?
O12 C51 C46 123.5(10) . . ?
C50 C51 C46 118.5(12) . . ?
C51 O12 Cu5 127.5(8) . 3_565 ?
C52 N12 C56 119.9(13) . . ?
C52 N12 Cu4 120.1(10) . . ?
C56 N12 Cu4 119.4(9) . . ?
N12 C52 C53 121.5(16) . . ?
N12 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C54 C53 C52 120.0(16) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.4(16) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 118.6(16) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
N12 C56 C55 120.6(14) . . ?
N12 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C61 N13 C57 117.6(15) . . ?
C61 N13 Cu4 126.6(10) . . ?
C57 N13 Cu4 115.7(13) . . ?
N13 C57 C58 121.0(18) . . ?
N13 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C59 C58 C57 122.5(18) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C58 C59 C60 115.2(19) . . ?
C58 C59 H59 122.4 . . ?
C60 C59 H59 122.4 . . ?
C61 C60 C59 121.6(19) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
N13 C61 C60 121.3(15) . . ?
N13 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C62 O13 K1 125.3(16) . . ?
O13 C62 N14 115(2) . . ?
O13 C62 K1 38.4(12) . . ?
N14 C62 K1 153.2(15) . . ?
O13 C62 H62 122.4 . . ?
N14 C62 H62 122.4 . . ?
K1 C62 H62 84.2 . . ?
C62 N14 C63 138(2) . . ?
C62 N14 C64 103.1(17) . . ?
C63 N14 C64 119.1(18) . . ?
N14 C63 H63A 109.5 . . ?
N14 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N14 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N14 C64 H64A 109.5 . . ?
N14 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N14 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
Cu1 O1 C1 C2 -170.0(10) . . . . ?
Cu1 O1 C1 C6 10(2) . . . . ?
O1 C1 C2 C3 177.6(14) . . . . ?
C6 C1 C2 C3 -3(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C4 C5 C6 C7 -177.6(13) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
O1 C1 C6 C5 -178.5(13) . . . . ?
C2 C1 C6 C5 1.7(18) . . . . ?
O1 C1 C6 C7 0(2) . . . . ?
C2 C1 C6 C7 -179.7(12) . . . . ?
C5 C6 C7 N1 173.7(12) . . . . ?
C1 C6 C7 N1 -4.9(18) . . . . ?
C6 C7 N1 N2 -178.3(10) . . . . ?
C6 C7 N1 Cu1 -1.0(17) . . . . ?
C7 N1 N2 C8 171.4(11) . . . . ?
Cu1 N1 N2 C8 -6.3(12) . . . . ?
C7 N1 N2 Cu2 -4.8(16) . . . . ?
Cu1 N1 N2 Cu2 177.5(6) . . . . ?
N1 N2 C8 O2 -1.4(17) . . . . ?
Cu2 N2 C8 O2 175.5(10) . . . . ?
N1 N2 C8 C9 179.3(10) . . . . ?
Cu2 N2 C8 C9 -3.8(14) . . . . ?
N2 C8 O2 Cu1 8.2(16) . . . . ?
C9 C8 O2 Cu1 -172.5(10) . . . . ?
O2 C8 C9 O3 -178.2(11) . . . . ?
N2 C8 C9 O3 1.1(15) . . . . ?
O2 C8 C9 C10 59.7(16) . . . . ?
N2 C8 C9 C10 -121.0(12) . . . . ?
C8 C9 O3 Cu3 -157.8(9) . . . . ?
C10 C9 O3 Cu3 -33.2(12) . . . . ?
C8 C9 O3 Cu2 2.3(14) . . . . ?
C10 C9 O3 Cu2 126.9(10) . . . . ?
N3 Cu3 O3 C9 179.3(9) 3_565 . . . ?
O4 Cu3 O3 C9 15.1(9) . . . . ?
Br1 Cu3 O3 C9 -69.6(10) . . . . ?
N3 Cu3 O3 Cu2 19.4(7) 3_565 . . . ?
O4 Cu3 O3 Cu2 -144.8(8) . . . . ?
Br1 Cu3 O3 Cu2 130.5(5) . . . . ?
O3 C9 C10 O4 38.3(13) . . . . ?
C8 C9 C10 O4 161.7(10) . . . . ?
O3 C9 C10 C11 158.7(10) . . . . ?
C8 C9 C10 C11 -77.9(13) . . . . ?
C9 C10 O4 Cu3 100.9(12) . . . 2_665 ?
C11 C10 O4 Cu3 -20.4(12) . . . 2_665 ?
C9 C10 O4 Cu3 -26.8(11) . . . . ?
C11 C10 O4 Cu3 -148.1(9) . . . . ?
O4 C10 C11 O5 -142.5(13) . . . . ?
C9 C10 C11 O5 97.8(17) . . . . ?
O4 C10 C11 N3 34.7(15) . . . . ?
C9 C10 C11 N3 -85.0(15) . . . . ?
O5 C11 N3 N4 -3(2) . . . . ?
C10 C11 N3 N4 179.7(10) . . . . ?
O5 C11 N3 Cu3 144.1(13) . . . 2_665 ?
C10 C11 N3 Cu3 -32.9(13) . . . 2_665 ?
C11 N3 N4 C12 -42.5(16) . . . . ?
Cu3 N3 N4 C12 172.3(9) 2_665 . . . ?
C11 N3 N4 Cu2 141.2(11) . . . 2_665 ?
Cu3 N3 N4 Cu2 -4.0(11) 2_665 . . 2_665 ?
N3 N4 C12 C13 -179.3(11) . . . . ?
Cu2 N4 C12 C13 -3.2(17) 2_665 . . . ?
N4 C12 C13 C18 7(2) . . . . ?
N4 C12 C13 C14 -173.2(12) . . . . ?
C18 C13 C14 C15 -2(2) . . . . ?
C12 C13 C14 C15 178.5(13) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 C17 4(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C14 C13 C18 O6 180.0(13) . . . . ?
C12 C13 C18 O6 0(2) . . . . ?
C14 C13 C18 C17 3.2(19) . . . . ?
C12 C13 C18 C17 -177.1(12) . . . . ?
C16 C17 C18 O6 -178.2(12) . . . . ?
C16 C17 C18 C13 -1(2) . . . . ?
C13 C18 O6 Cu2 -9(2) . . . 2_665 ?
C17 C18 O6 Cu2 167.3(10) . . . 2_665 ?
C23 N5 C19 C20 2(2) . . . . ?
Cu1 N5 C19 C20 -175.5(11) . . . . ?
N5 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C19 N5 C23 C22 -3(2) . . . . ?
Cu1 N5 C23 C22 174.5(12) . . . . ?
C21 C22 C23 N5 1(2) . . . . ?
C28 N6 C24 C25 1.9(18) . . . . ?
Cu1 N6 C24 C25 -162.2(10) . . . . ?
N6 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C24 N6 C28 C27 -0.7(19) . . . . ?
Cu1 N6 C28 C27 163.3(11) . . . . ?
C26 C27 C28 N6 0(2) . . . . ?
C33 N7 C29 C30 0(3) . . . . ?
Cu2 N7 C29 C30 168.7(16) . . . . ?
N7 C29 C30 C31 -1(3) . . . . ?
C29 C30 C31 C32 3(4) . . . . ?
C30 C31 C32 C33 -4(3) . . . . ?
C29 N7 C33 C32 -2(3) . . . . ?
Cu2 N7 C33 C32 -171.5(15) . . . . ?
C31 C32 C33 N7 4(3) . . . . ?
Cu4 O7 C34 C39 11.1(19) . . . . ?
Cu4 O7 C34 C35 -170.5(10) . . . . ?
O7 C34 C35 C36 177.7(14) . . . . ?
C39 C34 C35 C36 -4(2) . . . . ?
C34 C35 C36 C37 6(2) . . . . ?
C35 C36 C37 C38 -3(2) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C37 C38 C39 C34 4(2) . . . . ?
C37 C38 C39 C40 -170.4(13) . . . . ?
O7 C34 C39 C38 177.4(12) . . . . ?
C35 C34 C39 C38 -1.0(19) . . . . ?
O7 C34 C39 C40 -9(2) . . . . ?
C35 C34 C39 C40 172.6(13) . . . . ?
C38 C39 C40 N8 173.9(12) . . . . ?
C34 C39 C40 N8 0(2) . . . . ?
C39 C40 N8 N9 -178.2(11) . . . . ?
C39 C40 N8 Cu4 5.0(19) . . . . ?
C40 N8 N9 C41 173.6(11) . . . . ?
Cu4 N8 N9 C41 -9.1(11) . . . . ?
C40 N8 N9 Cu5 7.2(17) . . . . ?
Cu4 N8 N9 Cu5 -175.5(6) . . . . ?
N8 N9 C41 O8 2.4(16) . . . . ?
Cu5 N9 C41 O8 171.8(9) . . . . ?
N8 N9 C41 C42 -179.2(9) . . . . ?
Cu5 N9 C41 C42 -9.7(13) . . . . ?
N9 C41 O8 Cu4 5.6(14) . . . . ?
C42 C41 O8 Cu4 -172.9(8) . . . . ?
O8 C41 C42 O9 -170.7(10) . . . . ?
N9 C41 C42 O9 10.7(14) . . . . ?
O8 C41 C42 C43 69.3(15) . . . . ?
N9 C41 C42 C43 -109.3(13) . . . . ?
C41 C42 O9 Cu6 -152.5(8) . . . . ?
C43 C42 O9 Cu6 -30.8(12) . . . . ?
C41 C42 O9 Cu5 -7.0(12) . . . . ?
C43 C42 O9 Cu5 114.7(11) . . . . ?
O10 Cu6 O9 C42 12.7(8) . . . . ?
N10 Cu6 O9 C42 174.1(8) 2_665 . . . ?
Br1 Cu6 O9 C42 -69.2(10) . . . . ?
K1 Cu6 O9 C42 49.9(9) . . . . ?
O10 Cu6 O9 Cu5 -133.2(8) . . . . ?
N10 Cu6 O9 Cu5 28.1(7) 2_665 . . . ?
Br1 Cu6 O9 Cu5 144.9(4) . . . . ?
K1 Cu6 O9 Cu5 -96.1(8) . . . . ?
O9 C42 C43 O10 37.7(13) . . . . ?
C41 C42 C43 O10 158.3(10) . . . . ?
O9 C42 C43 C44 158.9(10) . . . . ?
C41 C42 C43 C44 -80.5(13) . . . . ?
C42 C43 O10 Cu6 106.7(12) . . . 3_565 ?
C44 C43 O10 Cu6 -16.9(12) . . . 3_565 ?
C42 C43 O10 Cu6 -28.1(11) . . . . ?
C44 C43 O10 Cu6 -151.7(9) . . . . ?
C42 C43 O10 K1 -140.0(9) . . . . ?
C44 C43 O10 K1 96.4(10) . . . . ?
O10 C43 C44 O11 -145.6(12) . . . . ?
C42 C43 C44 O11 93.7(16) . . . . ?
O10 C43 C44 N10 33.0(14) . . . . ?
C42 C43 C44 N10 -87.7(15) . . . . ?
O11 C44 N10 N11 6.9(19) . . . . ?
C43 C44 N10 N11 -171.6(10) . . . . ?
O11 C44 N10 Cu6 145.6(12) . . . 3_565 ?
C43 C44 N10 Cu6 -32.9(12) . . . 3_565 ?
C44 N10 N11 C45 -52.9(17) . . . . ?
Cu6 N10 N11 C45 170.4(9) 3_565 . . . ?
C44 N10 N11 Cu5 132.9(11) . . . 3_565 ?
Cu6 N10 N11 Cu5 -3.8(11) 3_565 . . 3_565 ?
N10 N11 C45 C46 171.0(11) . . . . ?
Cu5 N11 C45 C46 -15.1(17) 3_565 . . . ?
N11 C45 C46 C47 -179.6(12) . . . . ?
N11 C45 C46 C51 -5.7(19) . . . . ?
C51 C46 C47 C48 -2(2) . . . . ?
C45 C46 C47 C48 172.5(12) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C49 C50 C51 O12 178.3(12) . . . . ?
C49 C50 C51 C46 -2.1(18) . . . . ?
C47 C46 C51 O12 -178.2(12) . . . . ?
C45 C46 C51 O12 7.9(19) . . . . ?
C47 C46 C51 C50 2.2(17) . . . . ?
C45 C46 C51 C50 -171.7(12) . . . . ?
C50 C51 O12 Cu5 -167.3(9) . . . 3_565 ?
C46 C51 O12 Cu5 13.1(17) . . . 3_565 ?
C56 N12 C52 C53 1(2) . . . . ?
Cu4 N12 C52 C53 171.9(12) . . . . ?
N12 C52 C53 C54 0(2) . . . . ?
C52 C53 C54 C55 -1(3) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C52 N12 C56 C55 -1(2) . . . . ?
Cu4 N12 C56 C55 -172.0(11) . . . . ?
C54 C55 C56 N12 0(2) . . . . ?
C61 N13 C57 C58 5(2) . . . . ?
Cu4 N13 C57 C58 -179.1(13) . . . . ?
N13 C57 C58 C59 -2(3) . . . . ?
C57 C58 C59 C60 -6(3) . . . . ?
C58 C59 C60 C61 11(3) . . . . ?
C57 N13 C61 C60 0(2) . . . . ?
Cu4 N13 C61 C60 -175.5(13) . . . . ?
C59 C60 C61 N13 -8(3) . . . . ?
K1 O13 C62 N14 -175.4(14) . . . . ?
O13 C62 N14 C63 5(4) . . . . ?
K1 C62 N14 C63 -2(6) . . . . ?
O13 C62 N14 C64 -173(2) . . . . ?
K1 C62 N14 C64 -179(3) . . . . ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.108




# start Validation Reply Form
_vrf_CHEMW03_ALERT_2_B           
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05. 
RESPONSE: The uncoordinated solvent molecules were squeezed, they 
           were not included in the calculated formula, but included 
           in the reported formula.
;

_vrf_PLAT341_ALERT_3_B           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03148 Ang. 
RESPONSE: This might be caused by the moderate crystal quality resulted 
           by the easy loss of solvent molecules from the crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu-nacl
_database_code_depnum_ccdc_archive 'CCDC 1552117'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C192 H168 Cl Cu18 N42 Na O39, 3(C3 H7 N O), 6(H2 O)'
_chemical_formula_sum            'C201 H201 Cl Cu18 N45 Na O48'
_chemical_formula_weight         5217.22

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'
Na Na 0.0362 0.0249 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.6756(4)
_cell_length_b                   30.6756(4)
_cell_length_c                   19.4069(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15815.1(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10592
_cell_measurement_theta_min      3.4030
_cell_measurement_theta_max      21.8580

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             7968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.876
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_reflns_number            58774
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.919
_diffrn_reflns_theta_max         28.872
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16405
_reflns_number_gt                10757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.855
_reflns_Friedel_fraction_full    0.997

_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 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_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)+(0.0521P)²+21.0317P] 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_abs_structure_details 
;
 Flack x determined using 3839 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         16405
_refine_ls_number_parameters     943
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.025
_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 0.11118(4) 0.72005(4) 0.17346(7) 0.0428(3) Uani 1 1 d . . . . .
Cu2 Cu 0.29130(4) 0.80644(4) 0.20299(7) 0.0381(3) Uani 1 1 d . . . . .
Cu3 Cu 0.33274(4) 0.72801(4) 0.17502(7) 0.0399(3) Uani 1 1 d . . . . .
Cu4 Cu 0.04227(4) 0.50656(4) 0.41049(7) 0.0451(3) Uani 1 1 d . . . . .
Cu5 Cu 0.18767(4) 0.48659(4) 0.38620(6) 0.0360(3) Uani 1 1 d . . . . .
Cu6 Cu 0.29012(4) 0.59564(4) 0.38540(7) 0.0368(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3333 0.6667 0.2832(2) 0.0402(9) Uani 1 3 d S T P . .
Na1 Na 0.3333 0.6667 0.5191(4) 0.0503(17) Uani 1 3 d S T P . .
O1 O 0.0803(2) 0.7601(2) 0.1606(4) 0.0519(19) Uani 1 1 d . . . . .
C1 C 0.1004(4) 0.8079(4) 0.1728(6) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.0693(4) 0.8297(4) 0.1680(7) 0.059(3) Uani 1 1 d . . . . .
H2 H 0.0354 0.8096 0.1533 0.070 Uiso 1 1 calc R U . . .
C3 C 0.0872(4) 0.8798(4) 0.1840(8) 0.073(4) Uani 1 1 d . . . . .
H3 H 0.0654 0.8934 0.1804 0.088 Uiso 1 1 calc R U . . .
C4 C 0.1371(4) 0.9107(4) 0.2056(7) 0.070(4) Uani 1 1 d . . . . .
H4 H 0.1490 0.9447 0.2187 0.085 Uiso 1 1 calc R U . . .
C5 C 0.1684(4) 0.8907(4) 0.2073(6) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.2025 0.9119 0.2205 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1523(3) 0.8407(3) 0.1907(6) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.1882(3) 0.8245(3) 0.1968(5) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.2219 0.8488 0.2080 0.049 Uiso 1 1 calc R U . . .
N1 N 0.1773(3) 0.7784(3) 0.1878(4) 0.0366(18) Uani 1 1 d . . . . .
N2 N 0.2155(3) 0.7659(3) 0.1947(4) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.1951(3) 0.7166(3) 0.1970(5) 0.037(2) Uani 1 1 d . . . . .
O2 O 0.1486(2) 0.6852(2) 0.1948(4) 0.0449(17) Uani 1 1 d . . . . .
C9 C 0.2330(3) 0.6982(3) 0.2023(6) 0.039(2) Uani 1 1 d . . . . .
H36 H 0.2269 0.6791 0.2463 0.047 Uiso 1 1 calc R U . . .
O3 O 0.2815(2) 0.7402(2) 0.2041(4) 0.0432(17) Uani 1 1 d . . . . .
C10 C 0.2301(3) 0.6637(3) 0.1416(6) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.2253 0.6780 0.0979 0.045 Uiso 1 1 calc R U . . .
O4 O 0.2774(2) 0.6652(2) 0.1382(4) 0.0416(17) Uani 1 1 d . . . . .
C11 C 0.1864(3) 0.6099(3) 0.1493(5) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.1453(2) 0.5960(2) 0.1223(4) 0.0463(17) Uani 1 1 d . . . . .
N3 N 0.2016(3) 0.5834(3) 0.1900(4) 0.0355(18) Uani 1 1 d . . . . .
N4 N 0.1669(3) 0.5329(3) 0.2046(4) 0.0368(18) Uani 1 1 d . . . . .
C12 C 0.1227(3) 0.5208(3) 0.2213(5) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.1146 0.5469 0.2234 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0829(3) 0.4700(3) 0.2376(5) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.0339(4) 0.4625(4) 0.2462(6) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.0294 0.4910 0.2428 0.061 Uiso 1 1 calc R U . . .
C15 C -0.0072(4) 0.4169(4) 0.2592(6) 0.058(3) Uani 1 1 d . . . . .
H15 H -0.0398 0.4132 0.2640 0.070 Uiso 1 1 calc R U . . .
C16 C 0.0003(4) 0.3764(4) 0.2652(6) 0.059(3) Uani 1 1 d . . . . .
H16 H -0.0278 0.3440 0.2737 0.070 Uiso 1 1 calc R U . . .
C17 C 0.0465(4) 0.3815(4) 0.2593(6) 0.052(3) Uani 1 1 d . . . . .
H17 H 0.0504 0.3530 0.2658 0.063 Uiso 1 1 calc R U . . .
C18 C 0.0896(4) 0.4291(4) 0.2434(6) 0.046(2) Uani 1 1 d . . . . .
O6 O 0.1333(3) 0.4313(3) 0.2387(4) 0.062(2) Uani 1 1 d . . . . .
N5 N 0.0444(3) 0.6575(3) 0.1900(5) 0.047(2) Uani 1 1 d . . . . .
C19 C 0.0384(4) 0.6125(4) 0.1814(6) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.0673 0.6096 0.1720 0.057 Uiso 1 1 calc R U . . .
C20 C -0.0081(4) 0.5688(4) 0.1853(6) 0.052(3) Uani 1 1 d . . . . .
H20 H -0.0109 0.5369 0.1776 0.063 Uiso 1 1 calc R U . . .
C21 C -0.0504(4) 0.5723(4) 0.2008(8) 0.068(4) Uani 1 1 d . . . . .
H21 H -0.0829 0.5432 0.2019 0.081 Uiso 1 1 calc R U . . .
C22 C -0.0437(4) 0.6193(5) 0.2144(9) 0.083(5) Uani 1 1 d . . . . .
H22 H -0.0714 0.6229 0.2282 0.099 Uiso 1 1 calc R U . . .
C23 C 0.0041(4) 0.6614(4) 0.2079(7) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.0083 0.6938 0.2163 0.067 Uiso 1 1 calc R U . . .
N6 N 0.1193(3) 0.7124(3) 0.0569(5) 0.046(2) Uani 1 1 d . . . . .
C24 C 0.1349(4) 0.6819(4) 0.0309(6) 0.050(3) Uani 1 1 d . . . . .
H24 H 0.1371 0.6585 0.0607 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1476(5) 0.6834(5) -0.0372(7) 0.069(4) Uani 1 1 d . . . . .
H25 H 0.1577 0.6607 -0.0538 0.083 Uiso 1 1 calc R U . . .
C26 C 0.1459(6) 0.7160(5) -0.0798(8) 0.079(4) Uani 1 1 d . . . . .
H26 H 0.1561 0.7183 -0.1265 0.094 Uiso 1 1 calc R U . . .
C27 C 0.1286(5) 0.7469(5) -0.0542(7) 0.068(4) Uani 1 1 d . . . . .
H27 H 0.1254 0.7697 -0.0839 0.082 Uiso 1 1 calc R U . . .
C28 C 0.1167(4) 0.7445(4) 0.0121(6) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.1058 0.7666 0.0286 0.062 Uiso 1 1 calc R U . . .
N7 N 0.2964(3) 0.8361(4) 0.0819(6) 0.068(3) Uani 1 1 d . . . . .
C29 C 0.2587(4) 0.8185(5) 0.0379(7) 0.067(4) Uani 1 1 d . . . . .
H29 H 0.2281 0.7892 0.0504 0.080 Uiso 1 1 calc R U . . .
C30 C 0.2611(5) 0.8399(6) -0.0245(8) 0.088(5) Uani 1 1 d . . . . .
H30 H 0.2338 0.8237 -0.0560 0.105 Uiso 1 1 calc R U . . .
C31 C 0.3036(5) 0.8858(6) -0.0425(8) 0.087(4) Uani 1 1 d . . . . .
H31 H 0.3054 0.9029 -0.0841 0.104 Uiso 1 1 calc R U . . .
C32 C 0.3420(5) 0.9041(6) 0.0034(8) 0.095(5) Uani 1 1 d . . . . .
H32 H 0.3725 0.9342 -0.0070 0.114 Uiso 1 1 calc R U . . .
C33 C 0.3378(4) 0.8801(5) 0.0643(7) 0.069(4) Uani 1 1 d . . . . .
H33 H 0.3651 0.8949 0.0958 0.083 Uiso 1 1 calc R U . . .
O7 O -0.0209(2) 0.4485(3) 0.4270(5) 0.060(2) Uani 1 1 d . . . . .
C34 C -0.0296(3) 0.4024(4) 0.4285(6) 0.050(3) Uani 1 1 d . . . . .
C35 C -0.0808(4) 0.3632(5) 0.4296(7) 0.063(3) Uani 1 1 d . . . . .
H35 H -0.1065 0.3719 0.4288 0.076 Uiso 1 1 calc R U . . .
C36 C -0.0940(4) 0.3141(4) 0.4316(6) 0.061(3) Uani 1 1 d . . . . .
H36A H -0.1286 0.2891 0.4300 0.074 Uiso 1 1 calc R U . . .
C37 C -0.0582(4) 0.2997(4) 0.4358(6) 0.062(3) Uani 1 1 d . . . . .
H37 H -0.0676 0.2651 0.4387 0.074 Uiso 1 1 calc R U . . .
C38 C -0.0083(4) 0.3367(4) 0.4356(6) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.0168 0.3273 0.4382 0.068 Uiso 1 1 calc R U . . .
C39 C 0.0066(4) 0.3875(4) 0.4319(6) 0.047(3) Uani 1 1 d . . . . .
C40 C 0.0596(3) 0.4215(3) 0.4224(5) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.0819 0.4085 0.4248 0.048 Uiso 1 1 calc R U . . .
N8 N 0.0784(3) 0.4696(3) 0.4107(5) 0.044(2) Uani 1 1 d . . . . .
N9 N 0.1302(3) 0.4994(3) 0.3987(4) 0.0350(18) Uani 1 1 d . . . . .
C41 C 0.1402(3) 0.5456(3) 0.3833(5) 0.032(2) Uani 1 1 d . . . . .
O8 O 0.1080(2) 0.5604(2) 0.3804(4) 0.0408(16) Uani 1 1 d . . . . .
C42 C 0.1953(3) 0.5832(3) 0.3689(5) 0.031(2) Uani 1 1 d . . . . .
H42 H 0.1981 0.6009 0.3245 0.038 Uiso 1 1 calc R U . . .
O9 O 0.2212(2) 0.5562(2) 0.3630(4) 0.0372(15) Uani 1 1 d . . . . .
C43 C 0.2185(3) 0.6225(3) 0.4278(6) 0.038(2) Uani 1 1 d . . . . .
H43 H 0.2058 0.6052 0.4731 0.046 Uiso 1 1 calc R U . . .
O10 O 0.2717(2) 0.6433(2) 0.4249(4) 0.0390(16) Uani 1 1 d . . . . .
C44 C 0.2059(3) 0.6653(3) 0.4209(5) 0.037(2) Uani 1 1 d . . . . .
O11 O 0.1699(2) 0.6629(2) 0.4528(4) 0.0464(17) Uani 1 1 d . . . . .
N10 N 0.2389(3) 0.7020(3) 0.3808(4) 0.040(2) Uani 1 1 d . . . . .
N11 N 0.2357(3) 0.7460(3) 0.3767(4) 0.0378(19) Uani 1 1 d . . . . .
C45 C 0.1930(3) 0.7421(3) 0.3624(5) 0.036(2) Uani 1 1 d . . . . .
H45 H 0.1669 0.7101 0.3475 0.044 Uiso 1 1 calc R U . . .
C46 C 0.1815(4) 0.7820(4) 0.3669(6) 0.043(3) Uani 1 1 d . . . . .
C47 C 0.1334(4) 0.7709(4) 0.3467(5) 0.046(3) Uani 1 1 d . . . . .
H47 H 0.1111 0.7387 0.3277 0.056 Uiso 1 1 calc R U . . .
C48 C 0.1175(4) 0.8053(5) 0.3536(6) 0.056(3) Uani 1 1 d . . . . .
H48 H 0.0848 0.7973 0.3388 0.067 Uiso 1 1 calc R U . . .
C49 C 0.1497(4) 0.8520(5) 0.3825(7) 0.060(3) Uani 1 1 d . . . . .
H49 H 0.1388 0.8757 0.3891 0.072 Uiso 1 1 calc R U . . .
C50 C 0.1974(4) 0.8637(4) 0.4015(6) 0.053(3) Uani 1 1 d . . . . .
H50 H 0.2191 0.8958 0.4213 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2155(4) 0.8297(4) 0.3926(6) 0.043(2) Uani 1 1 d . . . . .
O12 O 0.2624(2) 0.8443(2) 0.4108(4) 0.0476(18) Uani 1 1 d . . . . .
N12 N 0.0109(3) 0.5493(3) 0.3939(5) 0.049(2) Uani 1 1 d . . . . .
C52 C -0.0404(4) 0.5286(5) 0.3955(7) 0.064(3) Uani 1 1 d . . . . .
H52 H -0.0608 0.4931 0.4004 0.077 Uiso 1 1 calc R U . . .
C53 C -0.0635(5) 0.5571(6) 0.3901(8) 0.077(4) Uani 1 1 d . . . . .
H53 H -0.0992 0.5415 0.3890 0.092 Uiso 1 1 calc R U . . .
C54 C -0.0342(5) 0.6077(6) 0.3863(8) 0.082(4) Uani 1 1 d . . . . .
H54 H -0.0493 0.6282 0.3854 0.098 Uiso 1 1 calc R U . . .
C55 C 0.0176(5) 0.6297(5) 0.3839(8) 0.078(4) Uani 1 1 d . . . . .
H55 H 0.0386 0.6651 0.3791 0.094 Uiso 1 1 calc R U . . .
C56 C 0.0374(4) 0.5986(4) 0.3885(7) 0.064(3) Uani 1 1 d . . . . .
H56 H 0.0731 0.6138 0.3878 0.077 Uiso 1 1 calc R U . . .
N13 N 0.0605(3) 0.5279(3) 0.5280(5) 0.052(2) Uani 1 1 d . . . . .
C57 C 0.0388(5) 0.4906(5) 0.5726(8) 0.071(4) Uani 1 1 d . . . . .
H57 H 0.0159 0.4582 0.5550 0.085 Uiso 1 1 calc R U . . .
C58 C 0.0467(6) 0.4951(6) 0.6415(8) 0.088(4) Uani 1 1 d . . . . .
H58 H 0.0290 0.4674 0.6718 0.106 Uiso 1 1 calc R U . . .
C59 C 0.0816(6) 0.5420(6) 0.6652(8) 0.080(4) Uani 1 1 d . . . . .
H59 H 0.0885 0.5475 0.7131 0.096 Uiso 1 1 calc R U . . .
C60 C 0.1065(5) 0.5809(5) 0.6189(8) 0.071(4) Uani 1 1 d . . . . .
H60 H 0.1317 0.6133 0.6341 0.085 Uiso 1 1 calc R U . . .
C61 C 0.0942(4) 0.5719(4) 0.5509(6) 0.051(3) Uani 1 1 d . . . . .
H61 H 0.1109 0.5987 0.5190 0.061 Uiso 1 1 calc R U . . .
O13 O 0.2706(4) 0.5904(4) 0.5661(6) 0.105(4) Uani 1 1 d . . . . .
C62 C 0.2657(6) 0.5503(6) 0.5607(8) 0.084(4) Uani 1 1 d . . . . .
H62 H 0.2953 0.5488 0.5514 0.101 Uiso 1 1 calc R U . . .
N14 N 0.2224(4) 0.5060(4) 0.5663(6) 0.071(3) Uani 1 1 d . . . . .
C63 C 0.1754(6) 0.5010(7) 0.5772(9) 0.104(6) Uani 1 1 d . . . . .
H63A H 0.1499 0.4653 0.5794 0.156 Uiso 1 1 calc R U . . .
H63B H 0.1757 0.5174 0.6207 0.156 Uiso 1 1 calc R U . . .
H63C H 0.1675 0.5170 0.5392 0.156 Uiso 1 1 calc R U . . .
C64 C 0.2251(6) 0.4599(6) 0.5618(8) 0.100(5) Uani 1 1 d . . . . .
H64A H 0.1912 0.4307 0.5666 0.150 Uiso 1 1 calc R U . . .
H64B H 0.2391 0.4586 0.5170 0.150 Uiso 1 1 calc R U . . .
H64C H 0.2467 0.4596 0.5987 0.150 Uiso 1 1 calc R U . . .
O14 O 0.8225(8) 0.4626(8) 0.4075(16) 0.289(15) Uani 1 1 d D . . . .
C65 C 0.7970(10) 0.4162(9) 0.3977(18) 0.258(18) Uani 1 1 d D U . . .
H65 H 0.7801 0.4060 0.3546 0.309 Uiso 1 1 calc R U . . .
N15 N 0.7902(11) 0.3776(12) 0.4413(18) 0.34(2) Uani 1 1 d D U . . .
C66 C 0.7578(15) 0.3241(10) 0.420(2) 0.34(2) Uani 1 1 d D U . . .
H66A H 0.7572 0.3020 0.4573 0.517 Uiso 1 1 calc R U . . .
H66B H 0.7235 0.3173 0.4118 0.517 Uiso 1 1 calc R U . . .
H66C H 0.7713 0.3176 0.3783 0.517 Uiso 1 1 calc R U . . .
C67 C 0.805(2) 0.3812(18) 0.515(2) 0.47(4) Uani 1 1 d D U . . .
H67A H 0.7953 0.3475 0.5322 0.704 Uiso 1 1 calc R U . . .
H67B H 0.8416 0.4030 0.5189 0.704 Uiso 1 1 calc R U . . .
H67C H 0.7881 0.3954 0.5417 0.704 Uiso 1 1 calc R U . . .
O15 O 0.7614(13) 0.3506(15) 0.6408(19) 0.391(18) Uani 1 1 d . U . . .
H151 H 0.7411 0.3360 0.6087 0.586 Uiso 1 1 d R U . . .
H152 H 0.7365 0.3272 0.6571 0.586 Uiso 1 1 d R U . . .
O16 O 0.695(2) 0.2834(18) 0.598(3) 0.52(3) Uani 1 1 d . U . . .
H161 H 0.6704 0.2785 0.5758 0.787 Uiso 1 1 d R U . . .
H162 H 0.6755 0.2576 0.6207 0.787 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.906(6) . ?
Cu1 N1 1.940(7) . ?
Cu1 O2 1.963(6) . ?
Cu1 N5 2.012(8) . ?
Cu1 N6 2.301(10) . ?
Cu2 O6 1.888(7) 3_565 ?
Cu2 O3 1.900(6) . ?
Cu2 N4 2.014(7) 3_565 ?
Cu2 N2 2.021(7) . ?
Cu2 N7 2.496(11) . ?
Cu3 O3 1.875(6) . ?
Cu3 O4 1.917(6) 3_565 ?
Cu3 N3 1.941(7) 3_565 ?
Cu3 O4 1.959(6) . ?
Cu3 Cl1 2.825(4) . ?
Cu4 O7 1.891(7) . ?
Cu4 N8 1.941(8) . ?
Cu4 O8 1.951(6) . ?
Cu4 N12 2.002(9) . ?
Cu4 N13 2.361(10) . ?
Cu5 O12 1.882(6) 2_665 ?
Cu5 O9 1.903(6) . ?
Cu5 N11 1.997(7) 2_665 ?
Cu5 N9 2.005(7) . ?
Cu6 O9 1.888(6) . ?
Cu6 O10 1.928(6) 2_665 ?
Cu6 N10 1.937(7) 2_665 ?
Cu6 O10 1.968(6) . ?
Cu6 Cl1 2.748(4) . ?
Cu6 Na1 3.218(6) . ?
Cl1 Cu6 2.748(4) 3_565 ?
Cl1 Cu6 2.748(4) 2_665 ?
Na1 O13 2.347(10) 2_665 ?
Na1 O13 2.347(10) . ?
Na1 O13 2.347(10) 3_565 ?
Na1 O10 2.464(8) 3_565 ?
Na1 O10 2.464(8) . ?
Na1 O10 2.464(8) 2_665 ?
Na1 Cu6 3.218(6) 3_565 ?
Na1 Cu6 3.218(6) 2_665 ?
O1 C1 1.299(12) . ?
C1 C2 1.415(14) . ?
C1 C6 1.438(14) . ?
C2 C3 1.383(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(13) . ?
C7 N1 1.292(11) . ?
C7 H7 0.9500 . ?
N1 N2 1.410(10) . ?
N2 C8 1.317(11) . ?
C8 O2 1.261(11) . ?
C8 C9 1.530(12) . ?
C9 O3 1.399(10) . ?
C9 C10 1.554(14) . ?
C9 H36 1.0000 . ?
C10 O4 1.430(10) . ?
C10 C11 1.527(12) . ?
C10 H13 1.0000 . ?
O4 Cu3 1.917(6) 2_665 ?
C11 O5 1.227(10) . ?
C11 N3 1.371(12) . ?
N3 N4 1.401(10) . ?
N3 Cu3 1.941(7) 2_665 ?
N4 C12 1.256(11) . ?
N4 Cu2 2.014(7) 2_665 ?
C12 C13 1.455(12) . ?
C12 H12 0.9500 . ?
C13 C18 1.376(13) . ?
C13 C14 1.412(13) . ?
C14 C15 1.359(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.352(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(13) . ?
C17 H17 0.9500 . ?
C18 O6 1.310(12) . ?
O6 Cu2 1.888(7) 2_665 ?
N5 C19 1.311(12) . ?
N5 C23 1.346(12) . ?
C19 C20 1.387(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(15) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N6 C24 1.345(13) . ?
N6 C28 1.345(13) . ?
C24 C25 1.372(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.320(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.329(17) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N7 C29 1.318(14) . ?
N7 C33 1.355(14) . ?
C29 C30 1.363(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.404(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.355(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.363(19) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O7 C34 1.301(12) . ?
C34 C39 1.397(14) . ?
C34 C35 1.423(14) . ?
C35 C36 1.351(16) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(16) . ?
C36 H36A 0.9500 . ?
C37 C38 1.377(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.438(13) . ?
C40 N8 1.309(12) . ?
C40 H40 0.9500 . ?
N8 N9 1.400(10) . ?
N9 C41 1.323(11) . ?
C41 O8 1.277(10) . ?
C41 C42 1.524(11) . ?
C42 O9 1.410(9) . ?
C42 C43 1.552(13) . ?
C42 H42 1.0000 . ?
C43 O10 1.425(10) . ?
C43 C44 1.548(12) . ?
C43 H43 1.0000 . ?
O10 Cu6 1.928(6) 3_565 ?
C44 O11 1.237(10) . ?
C44 N10 1.326(12) . ?
N10 N11 1.403(10) . ?
N10 Cu6 1.937(7) 3_565 ?
N11 C45 1.285(11) . ?
N11 Cu5 1.997(7) 3_565 ?
C45 C46 1.437(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(13) . ?
C46 C51 1.397(14) . ?
C47 C48 1.373(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.370(15) . ?
C49 H49 0.9500 . ?
C50 C51 1.418(12) . ?
C50 H50 0.9500 . ?
C51 O12 1.323(11) . ?
O12 Cu5 1.882(6) 3_565 ?
N12 C56 1.316(14) . ?
N12 C52 1.371(12) . ?
C52 C53 1.379(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.352(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.367(16) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N13 C61 1.301(13) . ?
N13 C57 1.319(16) . ?
C57 C58 1.35(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.37(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(19) . ?
C59 H59 0.9500 . ?
C60 C61 1.361(17) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
O13 C62 1.166(16) . ?
C62 N14 1.350(18) . ?
C62 H62 0.9500 . ?
N14 C63 1.387(17) . ?
N14 C64 1.457(18) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O14 C65 1.249(14) . ?
C65 N15 1.383(14) . ?
C65 H65 0.9500 . ?
N15 C67 1.484(14) . ?
N15 C66 1.490(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O15 H151 0.8349 . ?
O15 H152 0.8071 . ?
O16 H161 0.8196 . ?
O16 H162 0.8478 . ?

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
O1 Cu1 N1 93.0(3) . . ?
O1 Cu1 O2 172.9(3) . . ?
N1 Cu1 O2 81.1(3) . . ?
O1 Cu1 N5 92.2(3) . . ?
N1 Cu1 N5 162.3(4) . . ?
O2 Cu1 N5 92.4(3) . . ?
O1 Cu1 N6 92.9(3) . . ?
N1 Cu1 N6 96.8(3) . . ?
O2 Cu1 N6 91.7(3) . . ?
N5 Cu1 N6 99.8(3) . . ?
O6 Cu2 O3 157.7(4) 3_565 . ?
O6 Cu2 N4 93.0(3) 3_565 3_565 ?
O3 Cu2 N4 88.5(3) . 3_565 ?
O6 Cu2 N2 99.2(3) 3_565 . ?
O3 Cu2 N2 79.9(3) . . ?
N4 Cu2 N2 167.8(3) 3_565 . ?
O6 Cu2 N7 91.9(4) 3_565 . ?
O3 Cu2 N7 110.4(3) . . ?
N4 Cu2 N7 90.9(3) 3_565 . ?
N2 Cu2 N7 89.6(3) . . ?
O3 Cu3 O4 173.0(3) . 3_565 ?
O3 Cu3 N3 89.7(3) . 3_565 ?
O4 Cu3 N3 85.7(3) 3_565 3_565 ?
O3 Cu3 O4 84.5(3) . . ?
O4 Cu3 O4 98.5(3) 3_565 . ?
N3 Cu3 O4 163.4(3) 3_565 . ?
O3 Cu3 Cl1 101.2(2) . . ?
O4 Cu3 Cl1 85.4(2) 3_565 . ?
N3 Cu3 Cl1 111.7(2) 3_565 . ?
O4 Cu3 Cl1 84.7(2) . . ?
O7 Cu4 N8 93.7(3) . . ?
O7 Cu4 O8 170.6(3) . . ?
N8 Cu4 O8 81.1(3) . . ?
O7 Cu4 N12 92.5(3) . . ?
N8 Cu4 N12 169.7(4) . . ?
O8 Cu4 N12 91.7(3) . . ?
O7 Cu4 N13 95.0(4) . . ?
N8 Cu4 N13 92.1(3) . . ?
O8 Cu4 N13 93.0(3) . . ?
N12 Cu4 N13 95.6(3) . . ?
O12 Cu5 O9 178.6(3) 2_665 . ?
O12 Cu5 N11 91.6(3) 2_665 2_665 ?
O9 Cu5 N11 87.6(3) . 2_665 ?
O12 Cu5 N9 99.8(3) 2_665 . ?
O9 Cu5 N9 81.0(3) . . ?
N11 Cu5 N9 167.7(3) 2_665 . ?
O9 Cu6 O10 168.7(3) . 2_665 ?
O9 Cu6 N10 90.8(3) . 2_665 ?
O10 Cu6 N10 84.9(3) 2_665 2_665 ?
O9 Cu6 O10 85.5(2) . . ?
O10 Cu6 O10 94.6(3) 2_665 . ?
N10 Cu6 O10 157.7(3) 2_665 . ?
O9 Cu6 Cl1 106.5(2) . . ?
O10 Cu6 Cl1 84.8(2) 2_665 . ?
N10 Cu6 Cl1 118.0(3) 2_665 . ?
O10 Cu6 Cl1 84.0(2) . . ?
O9 Cu6 Na1 124.8(2) . . ?
O10 Cu6 Na1 49.86(19) 2_665 . ?
N10 Cu6 Na1 117.8(3) 2_665 . ?
O10 Cu6 Na1 49.91(19) . . ?
Cl1 Cu6 Na1 99.98(11) . . ?
Cu6 Cl1 Cu6 73.64(11) 3_565 2_665 ?
Cu6 Cl1 Cu6 73.65(11) 3_565 . ?
Cu6 Cl1 Cu6 73.64(11) 2_665 . ?
Cu6 Cl1 Cu3 96.21(4) 3_565 . ?
Cu6 Cl1 Cu3 126.71(3) 2_665 . ?
Cu6 Cl1 Cu3 154.59(3) . . ?
O13 Na1 O13 105.9(4) 2_665 . ?
O13 Na1 O13 105.9(4) 2_665 3_565 ?
O13 Na1 O13 105.9(4) . 3_565 ?
O13 Na1 O10 95.9(3) 2_665 3_565 ?
O13 Na1 O10 153.0(4) . 3_565 ?
O13 Na1 O10 82.6(3) 3_565 3_565 ?
O13 Na1 O10 153.0(4) 2_665 . ?
O13 Na1 O10 82.6(3) . . ?
O13 Na1 O10 95.9(3) 3_565 . ?
O10 Na1 O10 71.0(3) 3_565 . ?
O13 Na1 O10 82.6(3) 2_665 2_665 ?
O13 Na1 O10 95.9(3) . 2_665 ?
O13 Na1 O10 153.0(4) 3_565 2_665 ?
O10 Na1 O10 71.0(3) 3_565 2_665 ?
O10 Na1 O10 71.0(3) . 2_665 ?
O13 Na1 Cu6 133.4(3) 2_665 3_565 ?
O13 Na1 Cu6 118.0(3) . 3_565 ?
O13 Na1 Cu6 77.5(3) 3_565 3_565 ?
O10 Na1 Cu6 37.66(16) 3_565 3_565 ?
O10 Na1 Cu6 36.73(16) . 3_565 ?
O10 Na1 Cu6 78.3(2) 2_665 3_565 ?
O13 Na1 Cu6 77.5(3) 2_665 2_665 ?
O13 Na1 Cu6 133.4(3) . 2_665 ?
O13 Na1 Cu6 118.0(3) 3_565 2_665 ?
O10 Na1 Cu6 36.73(16) 3_565 2_665 ?
O10 Na1 Cu6 78.3(2) . 2_665 ?
O10 Na1 Cu6 37.66(16) 2_665 2_665 ?
Cu6 Na1 Cu6 61.57(13) 3_565 2_665 ?
O13 Na1 Cu6 118.0(3) 2_665 . ?
O13 Na1 Cu6 77.5(3) . . ?
O13 Na1 Cu6 133.4(3) 3_565 . ?
O10 Na1 Cu6 78.3(2) 3_565 . ?
O10 Na1 Cu6 37.66(16) . . ?
O10 Na1 Cu6 36.73(16) 2_665 . ?
Cu6 Na1 Cu6 61.57(13) 3_565 . ?
Cu6 Na1 Cu6 61.57(13) 2_665 . ?
C1 O1 Cu1 126.6(6) . . ?
O1 C1 C2 118.1(9) . . ?
O1 C1 C6 124.6(9) . . ?
C2 C1 C6 117.3(9) . . ?
C3 C2 C1 121.5(11) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.7(11) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.4(11) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 123.0(10) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 117.1(9) . . ?
C5 C6 C1 118.8(9) . . ?
C7 C6 C1 123.9(9) . . ?
N1 C7 C6 123.4(9) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 N1 N2 119.3(7) . . ?
C7 N1 Cu1 127.4(6) . . ?
N2 N1 Cu1 113.0(5) . . ?
C8 N2 N1 109.4(7) . . ?
C8 N2 Cu2 116.4(6) . . ?
N1 N2 Cu2 134.2(6) . . ?
O2 C8 N2 125.6(8) . . ?
O2 C8 C9 120.0(8) . . ?
N2 C8 C9 114.4(8) . . ?
C8 O2 Cu1 109.8(6) . . ?
O3 C9 C8 108.4(7) . . ?
O3 C9 C10 108.6(7) . . ?
C8 C9 C10 113.9(8) . . ?
O3 C9 H36 108.6 . . ?
C8 C9 H36 108.6 . . ?
C10 C9 H36 108.6 . . ?
C9 O3 Cu3 114.8(5) . . ?
C9 O3 Cu2 120.8(5) . . ?
Cu3 O3 Cu2 120.6(3) . . ?
O4 C10 C11 111.6(7) . . ?
O4 C10 C9 107.5(7) . . ?
C11 C10 C9 112.5(8) . . ?
O4 C10 H13 108.4 . . ?
C11 C10 H13 108.4 . . ?
C9 C10 H13 108.4 . . ?
C10 O4 Cu3 110.9(5) . 2_665 ?
C10 O4 Cu3 112.4(5) . . ?
Cu3 O4 Cu3 115.3(3) 2_665 . ?
O5 C11 N3 129.4(9) . . ?
O5 C11 C10 121.8(8) . . ?
N3 C11 C10 108.8(7) . . ?
C11 N3 N4 118.4(7) . . ?
C11 N3 Cu3 111.4(6) . 2_665 ?
N4 N3 Cu3 120.4(5) . 2_665 ?
C12 N4 N3 119.4(8) . . ?
C12 N4 Cu2 124.2(6) . 2_665 ?
N3 N4 Cu2 116.4(5) . 2_665 ?
N4 C12 C13 125.2(9) . . ?
N4 C12 H12 117.4 . . ?
C13 C12 H12 117.4 . . ?
C18 C13 C14 118.4(9) . . ?
C18 C13 C12 124.5(8) . . ?
C14 C13 C12 117.1(9) . . ?
C15 C14 C13 123.7(10) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C14 C15 C16 117.2(10) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C17 C16 C15 121.8(10) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 121.3(10) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
O6 C18 C13 124.3(9) . . ?
O6 C18 C17 117.9(9) . . ?
C13 C18 C17 117.7(9) . . ?
C18 O6 Cu2 127.0(6) . 2_665 ?
C19 N5 C23 118.4(9) . . ?
C19 N5 Cu1 121.6(7) . . ?
C23 N5 Cu1 120.0(7) . . ?
N5 C19 C20 123.1(9) . . ?
N5 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C21 C20 C19 119.2(10) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 117.9(10) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C21 C22 C23 119.4(11) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N5 C23 C22 121.9(10) . . ?
N5 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C24 N6 C28 116.0(10) . . ?
C24 N6 Cu1 122.3(7) . . ?
C28 N6 Cu1 120.8(7) . . ?
N6 C24 C25 122.1(11) . . ?
N6 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 120.7(12) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 117.8(14) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C28 C27 C26 119.9(12) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 N6 123.4(11) . . ?
C27 C28 H28 118.3 . . ?
N6 C28 H28 118.3 . . ?
C29 N7 C33 116.0(11) . . ?
C29 N7 Cu2 125.3(8) . . ?
C33 N7 Cu2 117.3(8) . . ?
N7 C29 C30 123.6(11) . . ?
N7 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 120.2(12) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 115.6(14) . . ?
C32 C31 H31 122.2 . . ?
C30 C31 H31 122.2 . . ?
C31 C32 C33 121.2(14) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
N7 C33 C32 123.1(12) . . ?
N7 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C34 O7 Cu4 125.8(6) . . ?
O7 C34 C39 126.2(9) . . ?
O7 C34 C35 117.3(10) . . ?
C39 C34 C35 116.4(10) . . ?
C36 C35 C34 122.1(11) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 121.2(10) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C36 C37 C38 118.0(11) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
C37 C38 C39 122.2(11) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 120.0(9) . . ?
C38 C39 C40 116.0(10) . . ?
C34 C39 C40 123.5(9) . . ?
N8 C40 C39 122.7(9) . . ?
N8 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C40 N8 N9 118.8(8) . . ?
C40 N8 Cu4 126.9(7) . . ?
N9 N8 Cu4 114.3(6) . . ?
C41 N9 N8 108.5(7) . . ?
C41 N9 Cu5 115.3(5) . . ?
N8 N9 Cu5 135.5(6) . . ?
O8 C41 N9 125.7(8) . . ?
O8 C41 C42 119.0(7) . . ?
N9 C41 C42 115.3(7) . . ?
C41 O8 Cu4 109.9(5) . . ?
O9 C42 C41 108.0(6) . . ?
O9 C42 C43 110.1(7) . . ?
C41 C42 C43 110.9(7) . . ?
O9 C42 H42 109.3 . . ?
C41 C42 H42 109.3 . . ?
C43 C42 H42 109.3 . . ?
C42 O9 Cu6 112.5(5) . . ?
C42 O9 Cu5 119.5(5) . . ?
Cu6 O9 Cu5 118.0(3) . . ?
O10 C43 C44 109.5(7) . . ?
O10 C43 C42 107.3(7) . . ?
C44 C43 C42 112.5(8) . . ?
O10 C43 H43 109.2 . . ?
C44 C43 H43 109.2 . . ?
C42 C43 H43 109.2 . . ?
C43 O10 Cu6 112.2(5) . 3_565 ?
C43 O10 Cu6 111.8(5) . . ?
Cu6 O10 Cu6 115.5(3) 3_565 . ?
C43 O10 Na1 129.9(6) . . ?
Cu6 O10 Na1 93.4(2) 3_565 . ?
Cu6 O10 Na1 92.4(2) . . ?
O11 C44 N10 128.5(8) . . ?
O11 C44 C43 120.2(8) . . ?
N10 C44 C43 111.2(7) . . ?
C44 N10 N11 117.4(7) . . ?
C44 N10 Cu6 112.8(6) . 3_565 ?
N11 N10 Cu6 117.3(5) . 3_565 ?
C45 N11 N10 118.7(8) . . ?
C45 N11 Cu5 122.7(6) . 3_565 ?
N10 N11 Cu5 118.5(5) . 3_565 ?
N11 C45 C46 125.5(9) . . ?
N11 C45 H45 117.2 . . ?
C46 C45 H45 117.2 . . ?
C47 C46 C51 120.2(9) . . ?
C47 C46 C45 117.1(9) . . ?
C51 C46 C45 122.7(8) . . ?
C48 C47 C46 121.6(11) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 119.2(10) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C50 C49 C48 119.8(10) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 122.2(11) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
O12 C51 C46 124.6(8) . . ?
O12 C51 C50 118.5(9) . . ?
C46 C51 C50 116.8(9) . . ?
C51 O12 Cu5 125.8(6) . 3_565 ?
C56 N12 C52 116.2(10) . . ?
C56 N12 Cu4 122.9(7) . . ?
C52 N12 Cu4 120.5(8) . . ?
N12 C52 C53 122.7(12) . . ?
N12 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C54 C53 C52 118.4(12) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C53 C54 C55 120.3(12) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 117.5(13) . . ?
C56 C55 H55 121.3 . . ?
C54 C55 H55 121.3 . . ?
N12 C56 C55 124.9(11) . . ?
N12 C56 H56 117.5 . . ?
C55 C56 H56 117.5 . . ?
C61 N13 C57 118.0(11) . . ?
C61 N13 Cu4 125.0(8) . . ?
C57 N13 Cu4 116.5(9) . . ?
N13 C57 C58 125.0(14) . . ?
N13 C57 H57 117.5 . . ?
C58 C57 H57 117.5 . . ?
C57 C58 C59 116.3(15) . . ?
C57 C58 H58 121.9 . . ?
C59 C58 H58 121.9 . . ?
C58 C59 C60 119.6(14) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C61 C60 C59 118.5(13) . . ?
C61 C60 H60 120.8 . . ?
C59 C60 H60 120.8 . . ?
N13 C61 C60 122.6(12) . . ?
N13 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
C62 O13 Na1 128.7(11) . . ?
O13 C62 N14 126.7(15) . . ?
O13 C62 H62 116.7 . . ?
N14 C62 H62 116.7 . . ?
C62 N14 C63 124.6(13) . . ?
C62 N14 C64 117.9(13) . . ?
C63 N14 C64 117.5(13) . . ?
N14 C63 H63A 109.5 . . ?
N14 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N14 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N14 C64 H64A 109.5 . . ?
N14 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N14 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O14 C65 N15 129(3) . . ?
O14 C65 H65 115.7 . . ?
N15 C65 H65 115.7 . . ?
C65 N15 C67 128(2) . . ?
C65 N15 C66 121(2) . . ?
C67 N15 C66 111(3) . . ?
N15 C66 H66A 109.5 . . ?
N15 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N15 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N15 C67 H67A 109.5 . . ?
N15 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N15 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H151 O15 H152 72.2 . . ?
H161 O16 H162 85.8 . . ?

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
Cu1 O1 C1 C2 -172.4(8) . . . . ?
Cu1 O1 C1 C6 7.9(15) . . . . ?
O1 C1 C2 C3 176.2(11) . . . . ?
C6 C1 C2 C3 -4.0(17) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -2.1(19) . . . . ?
C4 C5 C6 C7 -178.0(11) . . . . ?
C4 C5 C6 C1 -1.9(17) . . . . ?
O1 C1 C6 C5 -175.5(10) . . . . ?
C2 C1 C6 C5 4.8(15) . . . . ?
O1 C1 C6 C7 0.4(17) . . . . ?
C2 C1 C6 C7 -179.3(10) . . . . ?
C5 C6 C7 N1 174.8(10) . . . . ?
C1 C6 C7 N1 -1.2(17) . . . . ?
C6 C7 N1 N2 179.7(9) . . . . ?
C6 C7 N1 Cu1 -6.4(15) . . . . ?
C7 N1 N2 C8 167.8(9) . . . . ?
Cu1 N1 N2 C8 -6.9(10) . . . . ?
C7 N1 N2 Cu2 -10.8(14) . . . . ?
Cu1 N1 N2 Cu2 174.4(5) . . . . ?
N1 N2 C8 O2 -1.2(14) . . . . ?
Cu2 N2 C8 O2 177.8(8) . . . . ?
N1 N2 C8 C9 178.3(8) . . . . ?
Cu2 N2 C8 C9 -2.8(11) . . . . ?
N2 C8 O2 Cu1 8.3(13) . . . . ?
C9 C8 O2 Cu1 -171.1(7) . . . . ?
O2 C8 C9 O3 -179.8(9) . . . . ?
N2 C8 C9 O3 0.7(12) . . . . ?
O2 C8 C9 C10 59.1(12) . . . . ?
N2 C8 C9 C10 -120.3(9) . . . . ?
C8 C9 O3 Cu3 -156.4(6) . . . . ?
C10 C9 O3 Cu3 -32.2(9) . . . . ?
C8 C9 O3 Cu2 1.9(11) . . . . ?
C10 C9 O3 Cu2 126.1(7) . . . . ?
N3 Cu3 O3 C9 178.9(7) 3_565 . . . ?
O4 Cu3 O3 C9 14.4(6) . . . . ?
Cl1 Cu3 O3 C9 -69.0(6) . . . . ?
N3 Cu3 O3 Cu2 20.5(5) 3_565 . . . ?
O4 Cu3 O3 Cu2 -143.9(5) . . . . ?
Cl1 Cu3 O3 Cu2 132.6(4) . . . . ?
O3 C9 C10 O4 37.3(9) . . . . ?
C8 C9 C10 O4 158.2(7) . . . . ?
O3 C9 C10 C11 160.5(7) . . . . ?
C8 C9 C10 C11 -78.5(10) . . . . ?
C11 C10 O4 Cu3 -19.7(10) . . . 2_665 ?
C9 C10 O4 Cu3 104.0(6) . . . 2_665 ?
C11 C10 O4 Cu3 -150.5(7) . . . . ?
C9 C10 O4 Cu3 -26.7(8) . . . . ?
O4 C10 C11 O5 -144.8(9) . . . . ?
C9 C10 C11 O5 94.3(11) . . . . ?
O4 C10 C11 N3 36.0(11) . . . . ?
C9 C10 C11 N3 -84.9(9) . . . . ?
O5 C11 N3 N4 0.1(16) . . . . ?
C10 C11 N3 N4 179.2(8) . . . . ?
O5 C11 N3 Cu3 146.1(10) . . . 2_665 ?
C10 C11 N3 Cu3 -34.7(9) . . . 2_665 ?
C11 N3 N4 C12 -44.4(13) . . . . ?
Cu3 N3 N4 C12 172.6(7) 2_665 . . . ?
C11 N3 N4 Cu2 139.3(7) . . . 2_665 ?
Cu3 N3 N4 Cu2 -3.7(9) 2_665 . . 2_665 ?
N3 N4 C12 C13 179.8(9) . . . . ?
Cu2 N4 C12 C13 -4.2(15) 2_665 . . . ?
N4 C12 C13 C18 6.6(17) . . . . ?
N4 C12 C13 C14 -171.8(10) . . . . ?
C18 C13 C14 C15 -0.9(17) . . . . ?
C12 C13 C14 C15 177.7(10) . . . . ?
C13 C14 C15 C16 1.1(18) . . . . ?
C14 C15 C16 C17 0.8(18) . . . . ?
C15 C16 C17 C18 -2.9(18) . . . . ?
C14 C13 C18 O6 -177.7(10) . . . . ?
C12 C13 C18 O6 3.9(17) . . . . ?
C14 C13 C18 C17 -1.2(15) . . . . ?
C12 C13 C18 C17 -179.6(10) . . . . ?
C16 C17 C18 O6 179.7(10) . . . . ?
C16 C17 C18 C13 3.0(16) . . . . ?
C13 C18 O6 Cu2 -15.7(16) . . . 2_665 ?
C17 C18 O6 Cu2 167.8(8) . . . 2_665 ?
C23 N5 C19 C20 4.5(17) . . . . ?
Cu1 N5 C19 C20 -173.1(9) . . . . ?
N5 C19 C20 C21 -1.7(18) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C23 4(2) . . . . ?
C19 N5 C23 C22 -2.9(19) . . . . ?
Cu1 N5 C23 C22 174.7(11) . . . . ?
C21 C22 C23 N5 -1(2) . . . . ?
C28 N6 C24 C25 0.3(15) . . . . ?
Cu1 N6 C24 C25 -169.1(9) . . . . ?
N6 C24 C25 C26 1.4(19) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
C26 C27 C28 N6 -1.5(18) . . . . ?
C24 N6 C28 C27 -0.1(15) . . . . ?
Cu1 N6 C28 C27 169.4(9) . . . . ?
C33 N7 C29 C30 5(2) . . . . ?
Cu2 N7 C29 C30 171.0(11) . . . . ?
N7 C29 C30 C31 -6(2) . . . . ?
C29 C30 C31 C32 5(2) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C29 N7 C33 C32 -3(2) . . . . ?
Cu2 N7 C33 C32 -170.2(12) . . . . ?
C31 C32 C33 N7 2(3) . . . . ?
N8 Cu4 O7 C34 -6.1(10) . . . . ?
N12 Cu4 O7 C34 165.6(9) . . . . ?
N13 Cu4 O7 C34 -98.5(9) . . . . ?
Cu4 O7 C34 C39 13.4(17) . . . . ?
Cu4 O7 C34 C35 -169.2(8) . . . . ?
O7 C34 C35 C36 -179.7(12) . . . . ?
C39 C34 C35 C36 -2.0(18) . . . . ?
C34 C35 C36 C37 3(2) . . . . ?
C35 C36 C37 C38 -2.1(19) . . . . ?
C36 C37 C38 C39 0.5(18) . . . . ?
C37 C38 C39 C34 0.4(18) . . . . ?
C37 C38 C39 C40 -171.5(11) . . . . ?
O7 C34 C39 C38 177.8(11) . . . . ?
C35 C34 C39 C38 0.3(17) . . . . ?
O7 C34 C39 C40 -10.9(19) . . . . ?
C35 C34 C39 C40 171.6(11) . . . . ?
C38 C39 C40 N8 172.5(10) . . . . ?
C34 C39 C40 N8 0.9(17) . . . . ?
C39 C40 N8 N9 -176.9(9) . . . . ?
C39 C40 N8 Cu4 5.2(15) . . . . ?
C40 N8 N9 C41 175.6(9) . . . . ?
Cu4 N8 N9 C41 -6.2(9) . . . . ?
C40 N8 N9 Cu5 6.5(14) . . . . ?
Cu4 N8 N9 Cu5 -175.3(5) . . . . ?
N8 N9 C41 O8 0.5(13) . . . . ?
Cu5 N9 C41 O8 172.1(7) . . . . ?
N8 N9 C41 C42 179.8(8) . . . . ?
Cu5 N9 C41 C42 -8.6(10) . . . . ?
N9 C41 O8 Cu4 5.3(12) . . . . ?
C42 C41 O8 Cu4 -174.0(7) . . . . ?
O8 C41 C42 O9 -169.6(8) . . . . ?
N9 C41 C42 O9 11.0(11) . . . . ?
O8 C41 C42 C43 69.8(11) . . . . ?
N9 C41 C42 C43 -109.6(9) . . . . ?
C41 C42 O9 Cu6 -153.9(6) . . . . ?
C43 C42 O9 Cu6 -32.7(8) . . . . ?
C41 C42 O9 Cu5 -9.0(10) . . . . ?
C43 C42 O9 Cu5 112.2(7) . . . . ?
O10 Cu6 O9 C42 104.8(13) 2_665 . . . ?
N10 Cu6 O9 C42 172.0(6) 2_665 . . . ?
O10 Cu6 O9 C42 14.0(6) . . . . ?
Cl1 Cu6 O9 C42 -68.4(6) . . . . ?
Na1 Cu6 O9 C42 46.8(7) . . . . ?
O10 Cu6 O9 Cu5 -40.6(15) 2_665 . . . ?
N10 Cu6 O9 Cu5 26.6(4) 2_665 . . . ?
O10 Cu6 O9 Cu5 -131.5(4) . . . . ?
Cl1 Cu6 O9 Cu5 146.1(3) . . . . ?
Na1 Cu6 O9 Cu5 -98.7(3) . . . . ?
O9 C42 C43 O10 39.0(9) . . . . ?
C41 C42 C43 O10 158.5(7) . . . . ?
O9 C42 C43 C44 159.5(7) . . . . ?
C41 C42 C43 C44 -81.1(9) . . . . ?
C44 C43 O10 Cu6 -18.5(10) . . . 3_565 ?
C42 C43 O10 Cu6 103.9(6) . . . 3_565 ?
C44 C43 O10 Cu6 -150.1(6) . . . . ?
C42 C43 O10 Cu6 -27.7(8) . . . . ?
C44 C43 O10 Na1 96.7(8) . . . . ?
C42 C43 O10 Na1 -140.9(6) . . . . ?
O10 C43 C44 O11 -145.0(9) . . . . ?
C42 C43 C44 O11 95.8(11) . . . . ?
O10 C43 C44 N10 32.7(11) . . . . ?
C42 C43 C44 N10 -86.5(9) . . . . ?
O11 C44 N10 N11 5.1(15) . . . . ?
C43 C44 N10 N11 -172.3(8) . . . . ?
O11 C44 N10 Cu6 146.2(9) . . . 3_565 ?
C43 C44 N10 Cu6 -31.2(9) . . . 3_565 ?
C44 N10 N11 C45 -51.8(12) . . . . ?
Cu6 N10 N11 C45 168.8(7) 3_565 . . . ?
C44 N10 N11 Cu5 132.9(7) . . . 3_565 ?
Cu6 N10 N11 Cu5 -6.5(9) 3_565 . . 3_565 ?
N10 N11 C45 C46 169.5(9) . . . . ?
Cu5 N11 C45 C46 -15.4(14) 3_565 . . . ?
N11 C45 C46 C47 177.7(10) . . . . ?
N11 C45 C46 C51 -4.5(16) . . . . ?
C51 C46 C47 C48 -2.5(16) . . . . ?
C45 C46 C47 C48 175.4(10) . . . . ?
C46 C47 C48 C49 -1.1(17) . . . . ?
C47 C48 C49 C50 2.3(17) . . . . ?
C48 C49 C50 C51 0.1(17) . . . . ?
C47 C46 C51 O12 -177.5(10) . . . . ?
C45 C46 C51 O12 4.7(16) . . . . ?
C47 C46 C51 C50 4.6(15) . . . . ?
C45 C46 C51 C50 -173.1(10) . . . . ?
C49 C50 C51 O12 178.5(10) . . . . ?
C49 C50 C51 C46 -3.5(16) . . . . ?
C46 C51 O12 Cu5 16.7(14) . . . 3_565 ?
C50 C51 O12 Cu5 -165.5(7) . . . 3_565 ?
C56 N12 C52 C53 1.5(18) . . . . ?
Cu4 N12 C52 C53 174.5(10) . . . . ?
N12 C52 C53 C54 -3(2) . . . . ?
C52 C53 C54 C55 4(2) . . . . ?
C53 C54 C55 C56 -3(2) . . . . ?
C52 N12 C56 C55 -1(2) . . . . ?
Cu4 N12 C56 C55 -173.4(11) . . . . ?
C54 C55 C56 N12 1(2) . . . . ?
C61 N13 C57 C58 4.3(18) . . . . ?
Cu4 N13 C57 C58 176.4(11) . . . . ?
N13 C57 C58 C59 -3(2) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C57 N13 C61 C60 -2.3(16) . . . . ?
Cu4 N13 C61 C60 -173.6(8) . . . . ?
C59 C60 C61 N13 -1.0(18) . . . . ?
Na1 O13 C62 N14 -154.8(12) . . . . ?
O13 C62 N14 C63 2(3) . . . . ?
O13 C62 N14 C64 -176.4(16) . . . . ?
O14 C65 N15 C67 10(5) . . . . ?
O14 C65 N15 C66 180(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
O15 H151 O16 0.83 1.53 2.21(5) 135.6 .
O16 H162 O15 0.85 2.44 2.96(5) 119.9 3_665

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.090


# start Validation Reply Form
_vrf_PLAT341_ALERT_3_B           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01737 Ang. 
RESPONSE: This might be caused by the moderate crystal quality resulted 
by the easy loss of solvent molecules from the crystal.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_kcld_sq
_database_code_depnum_ccdc_archive 'CCDC 1552116'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C192 H168 Cl Cu18 K N42 O39, 3(C3 H7 N O), 6(H2 O)'
_chemical_formula_sum            'C201 H201 Cl Cu18 K N45 O48'
_chemical_formula_weight         5233.33

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'
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'
K K 0.2009 0.2494 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.9435(3)
_cell_length_b                   30.9435(3)
_cell_length_c                   19.7564(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16382.4(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    319
_cell_measurement_theta_min      3.6951
_cell_measurement_theta_max      28.3809

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             7992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.828
_shelx_estimated_absorpt_T_min   0.592
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_reflns_number            50547
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.880
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_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             12862
_reflns_number_gt                10578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_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)+(0.0510P)²+23.4824P] 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_abs_structure_details 
;
 Flack x determined using 4542 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(6)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12862
_refine_ls_number_parameters     868
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.021
_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 0.71681(4) 0.11111(3) 0.38959(6) 0.0604(3) Uani 1 1 d . . . . .
Cu2 Cu 0.80296(4) 0.28933(3) 0.35842(6) 0.0581(3) Uani 1 1 d . . . . .
Cu3 Cu 0.72692(3) 0.33184(3) 0.38692(6) 0.0540(3) Uani 1 1 d . . . . .
Cu4 Cu 0.50687(4) 0.04403(3) 0.15683(6) 0.0647(3) Uani 1 1 d . . . . .
Cu5 Cu 0.48770(3) 0.18868(3) 0.17855(5) 0.0479(2) Uani 1 1 d . . . . .
Cu6 Cu 0.59580(3) 0.29020(3) 0.17741(5) 0.0479(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6667 0.3333 0.28036(19) 0.0535(8) Uani 1 3 d S T P . .
K1 K 0.6667 0.3333 0.0278(2) 0.0857(11) Uani 1 3 d S T P . .
O1 O 0.7562(2) 0.0802(2) 0.4007(4) 0.0730(18) Uani 1 1 d . . . . .
C1 C 0.8040(3) 0.1003(3) 0.3919(5) 0.061(2) Uani 1 1 d . . . . .
C2 C 0.8261(4) 0.0698(3) 0.3975(6) 0.075(3) Uani 1 1 d . . . . .
H2 H 0.8055 0.0358 0.4099 0.090 Uiso 1 1 calc R U . . .
C3 C 0.8749(4) 0.0871(4) 0.3862(6) 0.082(3) Uani 1 1 d . . . . .
H3 H 0.8881 0.0654 0.3905 0.098 Uiso 1 1 calc R U . . .
C4 C 0.9060(4) 0.1369(4) 0.3681(6) 0.085(3) Uani 1 1 d . . . . .
H4 H 0.9403 0.1490 0.3586 0.102 Uiso 1 1 calc R U . . .
C5 C 0.8868(3) 0.1676(3) 0.3641(6) 0.076(3) Uani 1 1 d . . . . .
H5 H 0.9085 0.2017 0.3528 0.091 Uiso 1 1 calc R U . . .
C6 C 0.8366(3) 0.1514(3) 0.3760(5) 0.061(2) Uani 1 1 d . . . . .
C7 C 0.8199(3) 0.1875(3) 0.3689(5) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.8441 0.2210 0.3579 0.067 Uiso 1 1 calc R U . . .
N1 N 0.7749(3) 0.1770(2) 0.3766(4) 0.0537(16) Uani 1 1 d . . . . .
N2 N 0.7628(2) 0.2144(2) 0.3680(4) 0.0562(17) Uani 1 1 d . . . . .
C8 C 0.7136(3) 0.1946(3) 0.3664(4) 0.0497(18) Uani 1 1 d . . . . .
O2 O 0.6827(2) 0.14855(19) 0.3688(3) 0.0598(15) Uani 1 1 d . . . . .
C9 C 0.6965(3) 0.2325(3) 0.3609(4) 0.0500(18) Uani 1 1 d . . . . .
H9 H 0.6772 0.2261 0.3178 0.060 Uiso 1 1 calc R U . . .
O3 O 0.73753(19) 0.28045(18) 0.3579(3) 0.0599(15) Uani 1 1 d . . . . .
C10 C 0.6626(3) 0.2305(3) 0.4208(5) 0.0522(19) Uani 1 1 d . . . . .
H10 H 0.6767 0.2258 0.4638 0.063 Uiso 1 1 calc R U . . .
O4 O 0.66440(18) 0.27748(18) 0.4237(3) 0.0572(14) Uani 1 1 d . . . . .
C11 C 0.6086(3) 0.1874(3) 0.4135(5) 0.054(2) Uani 1 1 d . . . . .
O5 O 0.5944(2) 0.1467(2) 0.4391(3) 0.0682(16) Uani 1 1 d . . . . .
N3 N 0.5823(2) 0.2023(2) 0.3738(4) 0.0513(16) Uani 1 1 d . . . . .
N4 N 0.5327(2) 0.1698(2) 0.3602(3) 0.0481(15) Uani 1 1 d . . . . .
C12 C 0.5185(3) 0.1238(3) 0.3443(5) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.5436 0.1147 0.3424 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4684(3) 0.0857(3) 0.3292(4) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.4597(4) 0.0373(3) 0.3215(6) 0.080(3) Uani 1 1 d . . . . .
H14 H 0.4872 0.0318 0.3257 0.097 Uiso 1 1 calc R U . . .
C15 C 0.4140(5) -0.0025(4) 0.3084(6) 0.097(4) Uani 1 1 d . . . . .
H15 H 0.4097 -0.0350 0.3036 0.117 Uiso 1 1 calc R U . . .
C16 C 0.3745(5) 0.0051(4) 0.3024(6) 0.100(4) Uani 1 1 d . . . . .
H16 H 0.3421 -0.0226 0.2949 0.120 Uiso 1 1 calc R U . . .
C17 C 0.3809(4) 0.0520(4) 0.3068(6) 0.091(3) Uani 1 1 d . . . . .
H17 H 0.3530 0.0566 0.3001 0.110 Uiso 1 1 calc R U . . .
C18 C 0.4286(3) 0.0944(3) 0.3214(5) 0.070(3) Uani 1 1 d . . . . .
O6 O 0.4321(2) 0.1377(3) 0.3259(5) 0.102(3) Uani 1 1 d . . . . .
N5 N 0.6547(3) 0.0449(3) 0.3745(4) 0.0641(19) Uani 1 1 d . . . . .
C19 C 0.6094(4) 0.0384(3) 0.3832(5) 0.073(3) Uani 1 1 d . . . . .
H19 H 0.6064 0.0668 0.3932 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5666(4) -0.0069(4) 0.3787(6) 0.084(3) Uani 1 1 d . . . . .
H20 H 0.5349 -0.0094 0.3845 0.101 Uiso 1 1 calc R U . . .
C21 C 0.5697(5) -0.0477(4) 0.3660(8) 0.106(4) Uani 1 1 d . . . . .
H21 H 0.5405 -0.0797 0.3652 0.127 Uiso 1 1 calc R U . . .
C22 C 0.6154(5) -0.0425(4) 0.3544(9) 0.116(5) Uani 1 1 d . . . . .
H22 H 0.6184 -0.0705 0.3420 0.140 Uiso 1 1 calc R U . . .
C23 C 0.6566(4) 0.0032(4) 0.3609(7) 0.090(3) Uani 1 1 d . . . . .
H23 H 0.6884 0.0060 0.3555 0.108 Uiso 1 1 calc R U . . .
N6 N 0.7094(3) 0.1186(3) 0.5050(4) 0.0672(19) Uani 1 1 d . . . . .
C24 C 0.6785(4) 0.1336(4) 0.5310(6) 0.075(3) Uani 1 1 d . . . . .
H24 H 0.6554 0.1360 0.5020 0.090 Uiso 1 1 calc R U . . .
C25 C 0.6797(5) 0.1451(6) 0.5977(8) 0.112(4) Uani 1 1 d . . . . .
H25 H 0.6574 0.1552 0.6146 0.134 Uiso 1 1 calc R U . . .
C26 C 0.7124(6) 0.1423(6) 0.6395(7) 0.124(5) Uani 1 1 d . . . . .
H26 H 0.7141 0.1513 0.6858 0.149 Uiso 1 1 calc R U . . .
C27 C 0.7442(5) 0.1257(5) 0.6138(8) 0.103(4) Uani 1 1 d . . . . .
H27 H 0.7667 0.1217 0.6423 0.123 Uiso 1 1 calc R U . . .
C28 C 0.7411(4) 0.1158(4) 0.5475(6) 0.081(3) Uani 1 1 d . . . . .
H28 H 0.7634 0.1061 0.5293 0.097 Uiso 1 1 calc R U . . .
N7 N 0.8342(5) 0.2966(4) 0.4848(7) 0.128(4) Uani 1 1 d . . . . .
C29 C 0.8162(7) 0.2594(5) 0.5259(8) 0.144(6) Uani 1 1 d . . . . .
H29 H 0.7879 0.2291 0.5118 0.172 Uiso 1 1 calc R U . . .
C30 C 0.8357(8) 0.2613(7) 0.5900(11) 0.182(9) Uani 1 1 d . . . . .
H30 H 0.8197 0.2343 0.6208 0.219 Uiso 1 1 calc R U . . .
C31 C 0.8796(8) 0.3045(7) 0.6068(9) 0.149(6) Uani 1 1 d . . . . .
H31 H 0.8962 0.3072 0.6484 0.179 Uiso 1 1 calc R U . . .
C32 C 0.8973(7) 0.3414(6) 0.5632(9) 0.148(7) Uani 1 1 d . . . . .
H32 H 0.9262 0.3722 0.5743 0.177 Uiso 1 1 calc R U . . .
C33 C 0.8755(6) 0.3362(6) 0.5047(8) 0.129(6) Uani 1 1 d . . . . .
H33 H 0.8909 0.3634 0.4739 0.155 Uiso 1 1 calc R U . . .
O7 O 0.4495(3) -0.0189(2) 0.1441(4) 0.088(2) Uani 1 1 d . . . . .
C34 C 0.4033(4) -0.0275(3) 0.1407(5) 0.073(3) Uani 1 1 d . . . . .
C35 C 0.3641(4) -0.0784(3) 0.1399(6) 0.088(3) Uani 1 1 d . . . . .
H35 H 0.3721 -0.1043 0.1412 0.106 Uiso 1 1 calc R U . . .
C36 C 0.3154(5) -0.0904(4) 0.1374(7) 0.108(4) Uani 1 1 d . . . . .
H36 H 0.2902 -0.1246 0.1387 0.129 Uiso 1 1 calc R U . . .
C37 C 0.3016(4) -0.0554(4) 0.1330(6) 0.097(4) Uani 1 1 d . . . . .
H37 H 0.2674 -0.0643 0.1305 0.117 Uiso 1 1 calc R U . . .
C38 C 0.3386(4) -0.0066(4) 0.1323(6) 0.083(3) Uani 1 1 d . . . . .
H38 H 0.3294 0.0183 0.1278 0.100 Uiso 1 1 calc R U . . .
C39 C 0.3886(3) 0.0086(3) 0.1378(5) 0.067(2) Uani 1 1 d . . . . .
C40 C 0.4230(3) 0.0611(3) 0.1457(5) 0.059(2) Uani 1 1 d . . . . .
H40 H 0.4103 0.0834 0.1429 0.071 Uiso 1 1 calc R U . . .
N8 N 0.4706(2) 0.0797(2) 0.1566(4) 0.0537(16) Uani 1 1 d . . . . .
N9 N 0.5002(2) 0.1308(2) 0.1674(4) 0.0509(16) Uani 1 1 d . . . . .
C41 C 0.5457(3) 0.1410(2) 0.1817(4) 0.0463(18) Uani 1 1 d . . . . .
O8 O 0.5603(2) 0.10991(18) 0.1847(3) 0.0590(15) Uani 1 1 d . . . . .
C42 C 0.5830(2) 0.1955(2) 0.1948(4) 0.0437(17) Uani 1 1 d . . . . .
H42 H 0.6003 0.1983 0.2388 0.052 Uiso 1 1 calc R U . . .
O9 O 0.55686(16) 0.22191(16) 0.2001(3) 0.0483(13) Uani 1 1 d . . . . .
C43 C 0.6230(2) 0.2193(2) 0.1381(4) 0.0478(18) Uani 1 1 d . . . . .
H43 H 0.6060 0.2069 0.0935 0.057 Uiso 1 1 calc R U . . .
O10 O 0.64349(16) 0.27204(17) 0.1400(3) 0.0486(13) Uani 1 1 d . . . . .
C44 C 0.6647(3) 0.2060(3) 0.1440(4) 0.0472(18) Uani 1 1 d . . . . .
O11 O 0.6624(2) 0.1700(2) 0.1152(3) 0.0667(16) Uani 1 1 d . . . . .
N10 N 0.7019(2) 0.2398(2) 0.1838(3) 0.0493(16) Uani 1 1 d . . . . .
N11 N 0.7455(2) 0.2363(2) 0.1860(3) 0.0473(15) Uani 1 1 d . . . . .
C45 C 0.7414(3) 0.1939(3) 0.2009(4) 0.0520(19) Uani 1 1 d . . . . .
H45 H 0.7095 0.1679 0.2149 0.062 Uiso 1 1 calc R U . . .
C46 C 0.7811(3) 0.1829(3) 0.1981(4) 0.056(2) Uani 1 1 d . . . . .
C47 C 0.7705(4) 0.1347(3) 0.2177(5) 0.069(2) Uani 1 1 d . . . . .
H47 H 0.7386 0.1123 0.2359 0.082 Uiso 1 1 calc R U . . .
C48 C 0.8049(5) 0.1188(4) 0.2112(5) 0.079(3) Uani 1 1 d . . . . .
H48 H 0.7969 0.0861 0.2245 0.094 Uiso 1 1 calc R U . . .
C49 C 0.8509(5) 0.1516(5) 0.1852(6) 0.092(4) Uani 1 1 d . . . . .
H49 H 0.8749 0.1412 0.1805 0.110 Uiso 1 1 calc R U . . .
C50 C 0.8637(4) 0.1994(4) 0.1656(6) 0.079(3) Uani 1 1 d . . . . .
H50 H 0.8957 0.2206 0.1466 0.095 Uiso 1 1 calc R U . . .
C51 C 0.8294(3) 0.2171(3) 0.1734(5) 0.060(2) Uani 1 1 d . . . . .
O12 O 0.8431(2) 0.2627(2) 0.1555(4) 0.0695(17) Uani 1 1 d . . . . .
N12 N 0.5497(3) 0.0124(3) 0.1718(4) 0.070(2) Uani 1 1 d . . . . .
C52 C 0.5298(5) -0.0369(4) 0.1675(6) 0.097(4) Uani 1 1 d . . . . .
H52 H 0.4948 -0.0575 0.1610 0.116 Uiso 1 1 calc R U . . .
C53 C 0.5597(6) -0.0583(5) 0.1724(7) 0.111(5) Uani 1 1 d . . . . .
H53 H 0.5449 -0.0936 0.1709 0.133 Uiso 1 1 calc R U . . .
C54 C 0.6092(6) -0.0298(5) 0.1792(8) 0.116(5) Uani 1 1 d . . . . .
H54 H 0.6299 -0.0444 0.1811 0.139 Uiso 1 1 calc R U . . .
C55 C 0.6283(5) 0.0186(5) 0.1833(9) 0.124(5) Uani 1 1 d . . . . .
H55 H 0.6633 0.0396 0.1885 0.149 Uiso 1 1 calc R U . . .
C56 C 0.5981(4) 0.0391(4) 0.1800(7) 0.096(4) Uani 1 1 d . . . . .
H56 H 0.6129 0.0743 0.1838 0.115 Uiso 1 1 calc R U . . .
N13 N 0.5271(3) 0.0605(3) 0.0396(4) 0.075(2) Uani 1 1 d . . . . .
C57 C 0.4914(5) 0.0375(5) -0.0045(8) 0.105(4) Uani 1 1 d . . . . .
H57 H 0.4592 0.0145 0.0123 0.126 Uiso 1 1 calc R U . . .
C58 C 0.4968(7) 0.0437(7) -0.0717(9) 0.129(5) Uani 1 1 d . . . . .
H58 H 0.4695 0.0248 -0.1012 0.154 Uiso 1 1 calc R U . . .
C59 C 0.5423(8) 0.0775(7) -0.0966(7) 0.121(5) Uani 1 1 d . . . . .
H59 H 0.5478 0.0832 -0.1439 0.145 Uiso 1 1 calc R U . . .
C60 C 0.5791(6) 0.1027(6) -0.0518(8) 0.114(4) Uani 1 1 d . . . . .
H60 H 0.6113 0.1272 -0.0670 0.137 Uiso 1 1 calc R U . . .
C61 C 0.5702(5) 0.0930(4) 0.0150(7) 0.086(3) Uani 1 1 d . . . . .
H61 H 0.5970 0.1110 0.0457 0.104 Uiso 1 1 calc R U . . .
O13 O 0.5764(6) 0.2606(6) 0.0049(7) 0.184(4) Uani 1 1 d D U . . .
C62 C 0.5343(7) 0.2550(8) 0.0099(11) 0.184(4) Uani 1 1 d D U . . .
H62 H 0.5303 0.2823 0.0230 0.221 Uiso 1 1 calc R U . . .
N14 N 0.4939(7) 0.2104(7) -0.0030(10) 0.184(4) Uani 1 1 d D U . . .
C63 C 0.4873(8) 0.1617(8) -0.0131(11) 0.185(9) Uani 1 1 d D . . . .
H63A H 0.4519 0.1379 -0.0215 0.278 Uiso 1 1 calc R U . . .
H63B H 0.5071 0.1622 -0.0522 0.278 Uiso 1 1 calc R U . . .
H63C H 0.4983 0.1516 0.0274 0.278 Uiso 1 1 calc R U . . .
C64 C 0.4507(8) 0.2169(9) -0.0037(12) 0.200(10) Uani 1 1 d D . . . .
H64A H 0.4207 0.1848 -0.0130 0.300 Uiso 1 1 calc R U . . .
H64B H 0.4473 0.2294 0.0405 0.300 Uiso 1 1 calc R U . . .
H64C H 0.4549 0.2409 -0.0390 0.300 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.903(6) . ?
Cu1 N1 1.946(7) . ?
Cu1 O2 1.961(5) . ?
Cu1 N5 2.012(7) . ?
Cu1 N6 2.316(8) . ?
Cu2 O6 1.875(6) 2_655 ?
Cu2 O3 1.902(5) . ?
Cu2 N4 1.992(6) 2_655 ?
Cu2 N2 2.019(6) . ?
Cu2 N7 2.647(14) . ?
Cu3 O3 1.867(5) . ?
Cu3 O4 1.919(5) 2_655 ?
Cu3 N3 1.955(6) 2_655 ?
Cu3 O4 1.961(5) . ?
Cu3 Cl1 2.828(3) . ?
Cu4 O7 1.884(6) . ?
Cu4 N8 1.929(7) . ?
Cu4 O8 1.955(5) . ?
Cu4 N12 2.026(8) . ?
Cu4 N13 2.387(9) . ?
Cu5 O12 1.881(5) 3_665 ?
Cu5 O9 1.902(5) . ?
Cu5 N11 1.996(6) 3_665 ?
Cu5 N9 2.025(6) . ?
Cu6 O9 1.890(5) . ?
Cu6 O10 1.924(5) 3_665 ?
Cu6 N10 1.930(6) 3_665 ?
Cu6 O10 1.967(5) . ?
Cu6 Cl1 2.793(3) . ?
Cu6 K1 3.521(4) . ?
K1 O13 2.605(15) 3_665 ?
K1 O13 2.605(15) . ?
K1 O13 2.605(15) 2_655 ?
K1 O10 2.769(7) 2_655 ?
K1 O10 2.769(7) . ?
K1 O10 2.769(7) 3_665 ?
K1 Cu6 3.521(4) 2_655 ?
K1 Cu6 3.521(4) 3_665 ?
O1 C1 1.297(11) . ?
C1 C2 1.420(12) . ?
C1 C6 1.421(12) . ?
C2 C3 1.345(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.451(11) . ?
C7 N1 1.273(10) . ?
C7 H7 0.9500 . ?
N1 N2 1.393(9) . ?
N2 C8 1.327(10) . ?
C8 O2 1.259(9) . ?
C8 C9 1.512(11) . ?
C9 O3 1.390(9) . ?
C9 C10 1.562(12) . ?
C9 H9 1.0000 . ?
C10 O4 1.427(8) . ?
C10 C11 1.537(10) . ?
C10 H10 1.0000 . ?
O4 Cu3 1.919(5) 3_665 ?
C11 O5 1.219(9) . ?
C11 N3 1.365(10) . ?
N3 N4 1.377(9) . ?
N3 Cu3 1.955(6) 3_665 ?
N4 C12 1.302(10) . ?
N4 Cu2 1.992(6) 3_665 ?
C12 C13 1.434(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(12) . ?
C13 C18 1.393(13) . ?
C14 C15 1.357(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.361(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.431(13) . ?
C17 H17 0.9500 . ?
C18 O6 1.294(11) . ?
O6 Cu2 1.875(6) 3_665 ?
N5 C19 1.324(12) . ?
N5 C23 1.347(11) . ?
C19 C20 1.368(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.335(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.355(15) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N6 C28 1.326(13) . ?
N6 C24 1.353(12) . ?
C24 C25 1.360(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.34(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.41(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.339(17) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N7 C29 1.285(16) . ?
N7 C33 1.313(16) . ?
C29 C30 1.39(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.39(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.31(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.31(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O7 C34 1.321(12) . ?
C34 C39 1.403(14) . ?
C34 C35 1.428(12) . ?
C35 C36 1.361(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.352(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.364(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.437(11) . ?
C40 N8 1.304(10) . ?
C40 H40 0.9500 . ?
N8 N9 1.391(8) . ?
N9 C41 1.311(10) . ?
C41 O8 1.253(9) . ?
C41 C42 1.515(9) . ?
C42 O9 1.413(8) . ?
C42 C43 1.554(11) . ?
C42 H42 1.0000 . ?
C43 O10 1.424(8) . ?
C43 C44 1.543(10) . ?
C43 H43 1.0000 . ?
O10 Cu6 1.924(5) 2_655 ?
C44 O11 1.220(8) . ?
C44 N10 1.354(10) . ?
N10 N11 1.406(8) . ?
N10 Cu6 1.930(6) 2_655 ?
N11 C45 1.288(9) . ?
N11 Cu5 1.996(6) 2_655 ?
C45 C46 1.431(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.412(11) . ?
C46 C51 1.419(13) . ?
C47 C48 1.385(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.369(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(15) . ?
C49 H49 0.9500 . ?
C50 C51 1.425(11) . ?
C50 H50 0.9500 . ?
C51 O12 1.305(10) . ?
O12 Cu5 1.880(5) 2_655 ?
N12 C56 1.309(13) . ?
N12 C52 1.330(12) . ?
C52 C53 1.385(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.338(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.311(18) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(16) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N13 C61 1.298(14) . ?
N13 C57 1.303(15) . ?
C57 C58 1.34(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.36(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.34(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.350(18) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
O13 C62 1.228(13) . ?
C62 N14 1.343(13) . ?
C62 H62 0.9500 . ?
N14 C63 1.431(13) . ?
N14 C64 1.447(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
O1 Cu1 N1 93.1(3) . . ?
O1 Cu1 O2 172.3(3) . . ?
N1 Cu1 O2 80.8(2) . . ?
O1 Cu1 N5 91.8(3) . . ?
N1 Cu1 N5 163.6(3) . . ?
O2 Cu1 N5 92.8(3) . . ?
O1 Cu1 N6 93.3(3) . . ?
N1 Cu1 N6 96.4(3) . . ?
O2 Cu1 N6 92.1(3) . . ?
N5 Cu1 N6 99.0(3) . . ?
O6 Cu2 O3 159.5(4) 2_655 . ?
O6 Cu2 N4 94.2(3) 2_655 2_655 ?
O3 Cu2 N4 88.7(2) . 2_655 ?
O6 Cu2 N2 98.2(3) 2_655 . ?
O3 Cu2 N2 80.5(2) . . ?
N4 Cu2 N2 167.3(3) 2_655 . ?
O6 Cu2 N7 90.8(4) 2_655 . ?
O3 Cu2 N7 109.5(3) . . ?
N4 Cu2 N7 87.6(3) 2_655 . ?
N2 Cu2 N7 89.9(3) . . ?
O3 Cu3 O4 173.3(2) . 2_655 ?
O3 Cu3 N3 90.1(2) . 2_655 ?
O4 Cu3 N3 85.6(2) 2_655 2_655 ?
O3 Cu3 O4 84.3(2) . . ?
O4 Cu3 O4 98.3(3) 2_655 . ?
N3 Cu3 O4 162.1(3) 2_655 . ?
O3 Cu3 Cl1 100.59(19) . . ?
O4 Cu3 Cl1 85.83(17) 2_655 . ?
N3 Cu3 Cl1 112.7(2) 2_655 . ?
O4 Cu3 Cl1 85.08(18) . . ?
O7 Cu4 N8 94.3(3) . . ?
O7 Cu4 O8 169.7(3) . . ?
N8 Cu4 O8 80.5(2) . . ?
O7 Cu4 N12 91.4(3) . . ?
N8 Cu4 N12 170.5(3) . . ?
O8 Cu4 N12 92.7(3) . . ?
O7 Cu4 N13 95.8(3) . . ?
N8 Cu4 N13 92.4(3) . . ?
O8 Cu4 N13 93.2(3) . . ?
N12 Cu4 N13 94.5(3) . . ?
O12 Cu5 O9 178.6(3) 3_665 . ?
O12 Cu5 N11 91.2(2) 3_665 3_665 ?
O9 Cu5 N11 88.0(2) . 3_665 ?
O12 Cu5 N9 99.8(3) 3_665 . ?
O9 Cu5 N9 80.9(2) . . ?
N11 Cu5 N9 167.9(2) 3_665 . ?
O9 Cu6 O10 169.9(2) . 3_665 ?
O9 Cu6 N10 90.8(2) . 3_665 ?
O10 Cu6 N10 85.2(2) 3_665 3_665 ?
O9 Cu6 O10 85.38(19) . . ?
O10 Cu6 O10 95.2(3) 3_665 . ?
N10 Cu6 O10 159.6(3) 3_665 . ?
O9 Cu6 Cl1 105.71(17) . . ?
O10 Cu6 Cl1 84.31(17) 3_665 . ?
N10 Cu6 Cl1 116.7(2) 3_665 . ?
O10 Cu6 Cl1 83.56(16) . . ?
O9 Cu6 K1 123.43(17) . . ?
O10 Cu6 K1 51.52(16) 3_665 . ?
N10 Cu6 K1 116.6(2) 3_665 . ?
O10 Cu6 K1 51.62(16) . . ?
Cl1 Cu6 K1 103.81(7) . . ?
Cu6 Cl1 Cu3 154.28(3) . . ?
O13 K1 O13 117.1(2) 3_665 . ?
O13 K1 O13 117.1(2) 3_665 2_655 ?
O13 K1 O13 117.1(2) . 2_655 ?
O13 K1 O10 87.2(4) 3_665 2_655 ?
O13 K1 O10 135.8(4) . 2_655 ?
O13 K1 O10 75.4(3) 2_655 2_655 ?
O13 K1 O10 135.8(4) 3_665 . ?
O13 K1 O10 75.4(3) . . ?
O13 K1 O10 87.2(4) 2_655 . ?
O10 K1 O10 62.5(2) 2_655 . ?
O13 K1 O10 75.4(3) 3_665 3_665 ?
O13 K1 O10 87.2(4) . 3_665 ?
O13 K1 O10 135.8(4) 2_655 3_665 ?
O10 K1 O10 62.5(2) 2_655 3_665 ?
O10 K1 O10 62.5(2) . 3_665 ?
O13 K1 Cu6 107.9(3) 3_665 . ?
O13 K1 Cu6 67.8(3) . . ?
O13 K1 Cu6 120.4(4) 2_655 . ?
O10 K1 Cu6 69.72(15) 2_655 . ?
O10 K1 Cu6 33.84(11) . . ?
O10 K1 Cu6 32.95(10) 3_665 . ?
O13 K1 Cu6 120.4(4) 3_665 2_655 ?
O13 K1 Cu6 107.9(3) . 2_655 ?
O13 K1 Cu6 67.8(3) 2_655 2_655 ?
O10 K1 Cu6 33.84(11) 2_655 2_655 ?
O10 K1 Cu6 32.95(10) . 2_655 ?
O10 K1 Cu6 69.73(15) 3_665 2_655 ?
Cu6 K1 Cu6 56.17(7) . 2_655 ?
O13 K1 Cu6 67.8(3) 3_665 3_665 ?
O13 K1 Cu6 120.4(4) . 3_665 ?
O13 K1 Cu6 107.9(3) 2_655 3_665 ?
O10 K1 Cu6 32.95(10) 2_655 3_665 ?
O10 K1 Cu6 69.72(15) . 3_665 ?
O10 K1 Cu6 33.84(11) 3_665 3_665 ?
Cu6 K1 Cu6 56.17(7) . 3_665 ?
Cu6 K1 Cu6 56.17(7) 2_655 3_665 ?
C1 O1 Cu1 127.3(5) . . ?
O1 C1 C2 118.7(8) . . ?
O1 C1 C6 124.6(8) . . ?
C2 C1 C6 116.6(8) . . ?
C3 C2 C1 122.7(9) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 120.0(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 122.8(9) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.6(8) . . ?
C5 C6 C7 117.9(8) . . ?
C1 C6 C7 123.4(8) . . ?
N1 C7 C6 123.8(8) . . ?
N1 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C7 N1 N2 119.2(7) . . ?
C7 N1 Cu1 127.1(5) . . ?
N2 N1 Cu1 113.3(5) . . ?
C8 N2 N1 110.0(6) . . ?
C8 N2 Cu2 115.7(5) . . ?
N1 N2 Cu2 134.3(5) . . ?
O2 C8 N2 124.5(7) . . ?
O2 C8 C9 121.3(7) . . ?
N2 C8 C9 114.1(6) . . ?
C8 O2 Cu1 110.5(5) . . ?
O3 C9 C8 110.1(6) . . ?
O3 C9 C10 108.1(6) . . ?
C8 C9 C10 113.7(6) . . ?
O3 C9 H9 108.3 . . ?
C8 C9 H9 108.3 . . ?
C10 C9 H9 108.3 . . ?
C9 O3 Cu3 116.1(5) . . ?
C9 O3 Cu2 119.5(5) . . ?
Cu3 O3 Cu2 120.2(3) . . ?
O4 C10 C11 111.0(6) . . ?
O4 C10 C9 107.9(6) . . ?
C11 C10 C9 112.3(7) . . ?
O4 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C9 C10 H10 108.5 . . ?
C10 O4 Cu3 111.4(4) . 3_665 ?
C10 O4 Cu3 112.2(4) . . ?
Cu3 O4 Cu3 114.8(3) 3_665 . ?
O5 C11 N3 128.2(7) . . ?
O5 C11 C10 122.2(7) . . ?
N3 C11 C10 109.5(6) . . ?
C11 N3 N4 120.2(6) . . ?
C11 N3 Cu3 111.2(5) . 3_665 ?
N4 N3 Cu3 119.1(5) . 3_665 ?
C12 N4 N3 119.2(6) . . ?
C12 N4 Cu2 122.5(5) . 3_665 ?
N3 N4 Cu2 118.1(4) . 3_665 ?
N4 C12 C13 125.8(8) . . ?
N4 C12 H12 117.1 . . ?
C13 C12 H12 117.1 . . ?
C14 C13 C18 118.9(8) . . ?
C14 C13 C12 117.1(9) . . ?
C18 C13 C12 124.0(8) . . ?
C15 C14 C13 123.4(11) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 C15 C16 118.5(10) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C17 120.9(10) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 121.4(11) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
O6 C18 C13 124.7(8) . . ?
O6 C18 C17 118.5(9) . . ?
C13 C18 C17 116.8(9) . . ?
C18 O6 Cu2 127.4(6) . 3_665 ?
C19 N5 C23 115.5(8) . . ?
C19 N5 Cu1 122.4(6) . . ?
C23 N5 Cu1 121.8(7) . . ?
N5 C19 C20 123.8(9) . . ?
N5 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C21 C20 C19 119.3(11) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 118.7(11) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 119.2(11) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N5 C23 C22 123.3(10) . . ?
N5 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C28 N6 C24 117.0(10) . . ?
C28 N6 Cu1 120.1(7) . . ?
C24 N6 Cu1 122.0(7) . . ?
N6 C24 C25 121.8(10) . . ?
N6 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 120.0(12) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.2(13) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 116.8(12) . . ?
C28 C27 H27 121.6 . . ?
C26 C27 H27 121.6 . . ?
N6 C28 C27 125.2(11) . . ?
N6 C28 H28 117.4 . . ?
C27 C28 H28 117.4 . . ?
C29 N7 C33 115.6(15) . . ?
C29 N7 Cu2 122.9(10) . . ?
C33 N7 Cu2 120.3(10) . . ?
N7 C29 C30 123.5(15) . . ?
N7 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 117.0(16) . . ?
C31 C30 H30 121.5 . . ?
C29 C30 H30 121.5 . . ?
C32 C31 C30 117.6(18) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C33 C32 C31 120.5(17) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 N7 125.5(15) . . ?
C32 C33 H33 117.3 . . ?
N7 C33 H33 117.3 . . ?
C34 O7 Cu4 125.5(6) . . ?
O7 C34 C39 126.2(8) . . ?
O7 C34 C35 117.4(9) . . ?
C39 C34 C35 116.4(10) . . ?
C36 C35 C34 120.9(11) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 122.4(10) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C36 C37 C38 117.3(11) . . ?
C36 C37 H37 121.3 . . ?
C38 C37 H37 121.3 . . ?
C37 C38 C39 123.8(11) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C38 C39 C34 119.0(8) . . ?
C38 C39 C40 117.7(9) . . ?
C34 C39 C40 123.1(9) . . ?
N8 C40 C39 123.4(8) . . ?
N8 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C40 N8 N9 118.9(7) . . ?
C40 N8 Cu4 126.9(5) . . ?
N9 N8 Cu4 114.1(5) . . ?
C41 N9 N8 109.0(6) . . ?
C41 N9 Cu5 114.8(5) . . ?
N8 N9 Cu5 135.5(5) . . ?
O8 C41 N9 125.5(6) . . ?
O8 C41 C42 118.7(6) . . ?
N9 C41 C42 115.8(6) . . ?
C41 O8 Cu4 110.3(5) . . ?
O9 C42 C41 108.5(5) . . ?
O9 C42 C43 109.2(6) . . ?
C41 C42 C43 112.8(6) . . ?
O9 C42 H42 108.8 . . ?
C41 C42 H42 108.8 . . ?
C43 C42 H42 108.8 . . ?
C42 O9 Cu6 113.6(4) . . ?
C42 O9 Cu5 119.1(4) . . ?
Cu6 O9 Cu5 117.9(3) . . ?
O10 C43 C44 110.6(5) . . ?
O10 C43 C42 108.5(6) . . ?
C44 C43 C42 113.0(6) . . ?
O10 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C42 C43 H43 108.2 . . ?
C43 O10 Cu6 111.9(4) . 2_655 ?
C43 O10 Cu6 111.6(4) . . ?
Cu6 O10 Cu6 116.9(3) 2_655 . ?
C43 O10 K1 125.3(5) . . ?
Cu6 O10 K1 95.54(18) 2_655 . ?
Cu6 O10 K1 94.54(18) . . ?
O11 C44 N10 127.9(7) . . ?
O11 C44 C43 122.3(7) . . ?
N10 C44 C43 109.8(6) . . ?
C44 N10 N11 115.9(6) . . ?
C44 N10 Cu6 112.8(5) . 2_655 ?
N11 N10 Cu6 117.5(4) . 2_655 ?
C45 N11 N10 118.4(6) . . ?
C45 N11 Cu5 122.7(5) . 2_655 ?
N10 N11 Cu5 118.4(4) . 2_655 ?
N11 C45 C46 125.1(8) . . ?
N11 C45 H45 117.5 . . ?
C46 C45 H45 117.5 . . ?
C47 C46 C51 118.9(8) . . ?
C47 C46 C45 117.9(8) . . ?
C51 C46 C45 123.1(7) . . ?
C48 C47 C46 122.5(10) . . ?
C48 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C49 C48 C47 117.9(9) . . ?
C49 C48 H48 121.1 . . ?
C47 C48 H48 121.1 . . ?
C48 C49 C50 122.4(9) . . ?
C48 C49 H49 118.8 . . ?
C50 C49 H49 118.8 . . ?
C49 C50 C51 120.8(11) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
O12 C51 C46 123.4(7) . . ?
O12 C51 C50 119.1(9) . . ?
C46 C51 C50 117.4(8) . . ?
C51 O12 Cu5 126.7(6) . 2_655 ?
C56 N12 C52 117.5(10) . . ?
C56 N12 Cu4 122.0(6) . . ?
C52 N12 Cu4 120.2(8) . . ?
N12 C52 C53 120.4(13) . . ?
N12 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.7(12) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C53 118.3(12) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C54 C55 C56 120.3(13) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
N12 C56 C55 122.8(10) . . ?
N12 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
C61 N13 C57 115.7(11) . . ?
C61 N13 Cu4 126.0(8) . . ?
C57 N13 Cu4 118.1(9) . . ?
N13 C57 C58 125.0(15) . . ?
N13 C57 H57 117.5 . . ?
C58 C57 H57 117.5 . . ?
C57 C58 C59 118.4(15) . . ?
C57 C58 H58 120.8 . . ?
C59 C58 H58 120.8 . . ?
C60 C59 C58 117.4(14) . . ?
C60 C59 H59 121.3 . . ?
C58 C59 H59 121.3 . . ?
C59 C60 C61 119.8(15) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
N13 C61 C60 123.6(12) . . ?
N13 C61 H61 118.2 . . ?
C60 C61 H61 118.2 . . ?
C62 O13 K1 135.3(16) . . ?
O13 C62 N14 120(2) . . ?
O13 C62 H62 119.8 . . ?
N14 C62 H62 119.8 . . ?
C62 N14 C63 133(2) . . ?
C62 N14 C64 108.1(18) . . ?
C63 N14 C64 119.3(18) . . ?
N14 C63 H63A 109.5 . . ?
N14 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N14 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N14 C64 H64A 109.5 . . ?
N14 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N14 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
Cu1 O1 C1 C2 -175.1(7) . . . . ?
Cu1 O1 C1 C6 4.1(13) . . . . ?
O1 C1 C2 C3 176.9(10) . . . . ?
C6 C1 C2 C3 -2.5(15) . . . . ?
C1 C2 C3 C4 0.0(17) . . . . ?
C2 C3 C4 C5 2.0(17) . . . . ?
C3 C4 C5 C6 -1.5(17) . . . . ?
C4 C5 C6 C1 -1.0(16) . . . . ?
C4 C5 C6 C7 -178.7(10) . . . . ?
O1 C1 C6 C5 -176.4(9) . . . . ?
C2 C1 C6 C5 2.9(13) . . . . ?
O1 C1 C6 C7 1.2(15) . . . . ?
C2 C1 C6 C7 -179.6(9) . . . . ?
C5 C6 C7 N1 178.0(9) . . . . ?
C1 C6 C7 N1 0.4(14) . . . . ?
C6 C7 N1 N2 -179.4(8) . . . . ?
C6 C7 N1 Cu1 -7.0(13) . . . . ?
C7 N1 N2 C8 169.3(8) . . . . ?
Cu1 N1 N2 C8 -4.2(8) . . . . ?
C7 N1 N2 Cu2 -11.2(12) . . . . ?
Cu1 N1 N2 Cu2 175.4(5) . . . . ?
N1 N2 C8 O2 -3.4(11) . . . . ?
Cu2 N2 C8 O2 176.9(6) . . . . ?
N1 N2 C8 C9 177.0(7) . . . . ?
Cu2 N2 C8 C9 -2.6(9) . . . . ?
N2 C8 O2 Cu1 9.0(10) . . . . ?
C9 C8 O2 Cu1 -171.5(6) . . . . ?
O2 C8 C9 O3 -179.0(7) . . . . ?
N2 C8 C9 O3 0.6(10) . . . . ?
O2 C8 C9 C10 59.6(10) . . . . ?
N2 C8 C9 C10 -120.9(7) . . . . ?
C8 C9 O3 Cu3 -155.2(5) . . . . ?
C10 C9 O3 Cu3 -30.4(8) . . . . ?
C8 C9 O3 Cu2 1.9(9) . . . . ?
C10 C9 O3 Cu2 126.7(6) . . . . ?
N3 Cu3 O3 C9 176.1(6) 2_655 . . . ?
O4 Cu3 O3 C9 13.1(6) . . . . ?
Cl1 Cu3 O3 C9 -70.8(5) . . . . ?
N3 Cu3 O3 Cu2 19.2(4) 2_655 . . . ?
O4 Cu3 O3 Cu2 -143.8(4) . . . . ?
Cl1 Cu3 O3 Cu2 132.3(3) . . . . ?
O3 C9 C10 O4 36.2(8) . . . . ?
C8 C9 C10 O4 158.8(6) . . . . ?
O3 C9 C10 C11 159.0(6) . . . . ?
C8 C9 C10 C11 -78.4(8) . . . . ?
C11 C10 O4 Cu3 -20.2(8) . . . 3_665 ?
C9 C10 O4 Cu3 103.4(6) . . . 3_665 ?
C11 C10 O4 Cu3 -150.5(6) . . . . ?
C9 C10 O4 Cu3 -26.9(7) . . . . ?
O4 C10 C11 O5 -146.0(8) . . . . ?
C9 C10 C11 O5 93.0(10) . . . . ?
O4 C10 C11 N3 35.8(10) . . . . ?
C9 C10 C11 N3 -85.2(8) . . . . ?
O5 C11 N3 N4 2.2(14) . . . . ?
C10 C11 N3 N4 -179.8(6) . . . . ?
O5 C11 N3 Cu3 148.1(8) . . . 3_665 ?
C10 C11 N3 Cu3 -33.8(8) . . . 3_665 ?
C11 N3 N4 C12 -44.0(11) . . . . ?
Cu3 N3 N4 C12 172.6(6) 3_665 . . . ?
C11 N3 N4 Cu2 140.9(6) . . . 3_665 ?
Cu3 N3 N4 Cu2 -2.4(7) 3_665 . . 3_665 ?
N3 N4 C12 C13 179.5(8) . . . . ?
Cu2 N4 C12 C13 -5.6(12) 3_665 . . . ?
N4 C12 C13 C14 -172.2(9) . . . . ?
N4 C12 C13 C18 8.4(15) . . . . ?
C18 C13 C14 C15 -1.7(16) . . . . ?
C12 C13 C14 C15 178.8(10) . . . . ?
C13 C14 C15 C16 0.1(18) . . . . ?
C14 C15 C16 C17 2.4(19) . . . . ?
C15 C16 C17 C18 -3.2(19) . . . . ?
C14 C13 C18 O6 -178.5(10) . . . . ?
C12 C13 C18 O6 0.9(16) . . . . ?
C14 C13 C18 C17 0.9(14) . . . . ?
C12 C13 C18 C17 -179.7(9) . . . . ?
C16 C17 C18 O6 -179.1(11) . . . . ?
C16 C17 C18 C13 1.5(16) . . . . ?
C13 C18 O6 Cu2 -11.8(16) . . . 3_665 ?
C17 C18 O6 Cu2 168.8(8) . . . 3_665 ?
C23 N5 C19 C20 -0.3(16) . . . . ?
Cu1 N5 C19 C20 -174.6(9) . . . . ?
N5 C19 C20 C21 1.3(19) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C23 5(2) . . . . ?
C19 N5 C23 C22 1.7(18) . . . . ?
Cu1 N5 C23 C22 175.9(11) . . . . ?
C21 C22 C23 N5 -4(2) . . . . ?
C28 N6 C24 C25 -0.1(15) . . . . ?
Cu1 N6 C24 C25 -169.9(9) . . . . ?
N6 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
C24 N6 C28 C27 1.3(16) . . . . ?
Cu1 N6 C28 C27 171.3(9) . . . . ?
C26 C27 C28 N6 -2.7(19) . . . . ?
C33 N7 C29 C30 5(3) . . . . ?
Cu2 N7 C29 C30 172.9(17) . . . . ?
N7 C29 C30 C31 -6(4) . . . . ?
C29 C30 C31 C32 5(3) . . . . ?
C30 C31 C32 C33 -4(3) . . . . ?
C31 C32 C33 N7 3(3) . . . . ?
C29 N7 C33 C32 -4(3) . . . . ?
Cu2 N7 C33 C32 -172.0(16) . . . . ?
N8 Cu4 O7 C34 -2.6(9) . . . . ?
O8 Cu4 O7 C34 56(2) . . . . ?
N12 Cu4 O7 C34 169.8(9) . . . . ?
N13 Cu4 O7 C34 -95.5(9) . . . . ?
Cu4 O7 C34 C39 8.2(15) . . . . ?
Cu4 O7 C34 C35 -171.8(8) . . . . ?
O7 C34 C35 C36 179.2(11) . . . . ?
C39 C34 C35 C36 -0.8(17) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C36 C37 C38 C39 -2.0(19) . . . . ?
C37 C38 C39 C34 3.5(17) . . . . ?
C37 C38 C39 C40 -171.5(11) . . . . ?
O7 C34 C39 C38 178.0(10) . . . . ?
C35 C34 C39 C38 -2.0(15) . . . . ?
O7 C34 C39 C40 -7.2(17) . . . . ?
C35 C34 C39 C40 172.8(9) . . . . ?
C38 C39 C40 N8 174.6(9) . . . . ?
C34 C39 C40 N8 -0.3(15) . . . . ?
C39 C40 N8 N9 -176.4(8) . . . . ?
C39 C40 N8 Cu4 5.7(13) . . . . ?
C40 N8 N9 C41 175.9(8) . . . . ?
Cu4 N8 N9 C41 -6.0(8) . . . . ?
C40 N8 N9 Cu5 6.0(12) . . . . ?
Cu4 N8 N9 Cu5 -175.9(5) . . . . ?
N8 N9 C41 O8 0.3(11) . . . . ?
Cu5 N9 C41 O8 172.5(7) . . . . ?
N8 N9 C41 C42 179.9(6) . . . . ?
Cu5 N9 C41 C42 -7.9(9) . . . . ?
N9 C41 O8 Cu4 5.3(10) . . . . ?
C42 C41 O8 Cu4 -174.3(5) . . . . ?
O8 C41 C42 O9 -170.1(7) . . . . ?
N9 C41 C42 O9 10.3(10) . . . . ?
O8 C41 C42 C43 68.8(9) . . . . ?
N9 C41 C42 C43 -110.8(7) . . . . ?
C41 C42 O9 Cu6 -154.0(5) . . . . ?
C43 C42 O9 Cu6 -30.7(7) . . . . ?
C41 C42 O9 Cu5 -8.3(8) . . . . ?
C43 C42 O9 Cu5 115.0(5) . . . . ?
O10 Cu6 O9 C42 106.8(12) 3_665 . . . ?
N10 Cu6 O9 C42 173.1(5) 3_665 . . . ?
O10 Cu6 O9 C42 13.1(5) . . . . ?
Cl1 Cu6 O9 C42 -68.8(5) . . . . ?
K1 Cu6 O9 C42 50.0(5) . . . . ?
O10 Cu6 O9 Cu5 -39.4(14) 3_665 . . . ?
N10 Cu6 O9 Cu5 27.0(4) 3_665 . . . ?
O10 Cu6 O9 Cu5 -133.0(3) . . . . ?
Cl1 Cu6 O9 Cu5 145.0(2) . . . . ?
K1 Cu6 O9 Cu5 -96.1(3) . . . . ?
O9 C42 C43 O10 37.3(8) . . . . ?
C41 C42 C43 O10 158.0(6) . . . . ?
O9 C42 C43 C44 160.3(6) . . . . ?
C41 C42 C43 C44 -78.9(8) . . . . ?
C44 C43 O10 Cu6 -18.6(8) . . . 2_655 ?
C42 C43 O10 Cu6 106.0(5) . . . 2_655 ?
C44 C43 O10 Cu6 -151.6(5) . . . . ?
C42 C43 O10 Cu6 -27.1(7) . . . . ?
C44 C43 O10 K1 95.7(7) . . . . ?
C42 C43 O10 K1 -139.8(5) . . . . ?
O10 C43 C44 O11 -146.2(8) . . . . ?
C42 C43 C44 O11 91.9(9) . . . . ?
O10 C43 C44 N10 33.0(9) . . . . ?
C42 C43 C44 N10 -88.9(7) . . . . ?
O11 C44 N10 N11 7.7(12) . . . . ?
C43 C44 N10 N11 -171.4(6) . . . . ?
O11 C44 N10 Cu6 147.3(8) . . . 2_655 ?
C43 C44 N10 Cu6 -31.8(8) . . . 2_655 ?
C44 N10 N11 C45 -53.2(10) . . . . ?
Cu6 N10 N11 C45 169.1(6) 2_655 . . . ?
C44 N10 N11 Cu5 135.2(6) . . . 2_655 ?
Cu6 N10 N11 Cu5 -2.5(7) 2_655 . . 2_655 ?
N10 N11 C45 C46 172.9(7) . . . . ?
Cu5 N11 C45 C46 -15.9(12) 2_655 . . . ?
N11 C45 C46 C47 178.7(8) . . . . ?
N11 C45 C46 C51 -4.8(13) . . . . ?
C51 C46 C47 C48 -2.5(13) . . . . ?
C45 C46 C47 C48 174.2(9) . . . . ?
C46 C47 C48 C49 0.4(15) . . . . ?
C47 C48 C49 C50 0.0(16) . . . . ?
C48 C49 C50 C51 1.7(17) . . . . ?
C47 C46 C51 O12 -178.6(8) . . . . ?
C45 C46 C51 O12 4.9(13) . . . . ?
C47 C46 C51 C50 4.1(12) . . . . ?
C45 C46 C51 C50 -172.4(8) . . . . ?
C49 C50 C51 O12 178.8(9) . . . . ?
C49 C50 C51 C46 -3.8(14) . . . . ?
C46 C51 O12 Cu5 17.7(12) . . . 2_655 ?
C50 C51 O12 Cu5 -165.0(7) . . . 2_655 ?
C56 N12 C52 C53 0.7(18) . . . . ?
Cu4 N12 C52 C53 174.9(10) . . . . ?
N12 C52 C53 C54 -2(2) . . . . ?
C52 C53 C54 C55 2(3) . . . . ?
C53 C54 C55 C56 -1(3) . . . . ?
C52 N12 C56 C55 1(2) . . . . ?
Cu4 N12 C56 C55 -173.2(12) . . . . ?
C54 C55 C56 N12 -1(3) . . . . ?
C61 N13 C57 C58 2.8(19) . . . . ?
Cu4 N13 C57 C58 178.4(12) . . . . ?
N13 C57 C58 C59 -2(2) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C57 N13 C61 C60 -1.3(17) . . . . ?
Cu4 N13 C61 C60 -176.5(9) . . . . ?
C59 C60 C61 N13 -1(2) . . . . ?
K1 O13 C62 N14 -176.4(14) . . . . ?
O13 C62 N14 C63 11(4) . . . . ?
O13 C62 N14 C64 -171(2) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.057



# start Validation Reply Form
_vrf_CHEMW03_ALERT_2_B           
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05. 
RESPONSE: The uncoordinated solvent molecules were squeezed, they 
           were not included in the calculated formula, but included 
           in the reported formula.
;

_vrf_PLAT341_ALERT_3_B           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01804 Ang. 
RESPONSE: This might be caused by the moderate crystal quality resulted 
           by the easy loss of solvent molecules from the crystal.
;
# end Validation Reply Form
