#------------------------------------------------------------------------------
#$Date: 2017-10-10 05:36:51 +0300 (Tue, 10 Oct 2017) $
#$Revision: 201876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/44/7044447.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7044447
loop_
_publ_author_name
'Chen, Zilu'
'Shen, Yanling'
'Li, Lingling'
'Zou, Hua-Hong'
'Fu, Xiaoxiao'
'Liu, Ziyuan'
'Wang, Kai'
'Liang, Fupei'
_publ_section_title
;
 High-nuclearity heterometallic clusters with both anion and cation
 sandwiched by planar cluster units: synthesis, structure and properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02881D
_journal_year                    2017
_chemical_absolute_configuration rmad
_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
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-20 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   30.7836(4)
_cell_length_b                   30.7836(4)
_cell_length_c                   19.4632(6)
_cell_measurement_reflns_used    7048
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.4694
_cell_measurement_theta_min      3.1336
_cell_volume                     15972.9(6)
_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_collection
;
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_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15748
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.532
_diffrn_reflns_theta_min         3.140
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       block
_exptl_crystal_F_000             8022
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.564
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         11225
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²+15.0039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                9638
_reflns_number_total             11225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02881d2.cif
_cod_data_source_block           nabr
_cod_database_code               7044447
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.581
_shelx_estimated_absorpt_t_max   0.687
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'
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
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 .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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 .
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_4
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) . .
