#------------------------------------------------------------------------------
#$Date: 2017-10-10 05:36:51 +0300 (Tue, 10 Oct 2017) $
#$Revision: 201876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/44/7044448.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_7044448
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 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
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_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                   30.9(5)
_cell_length_b                   30.9(5)
_cell_length_c                   19.2466(18)
_cell_measurement_reflns_used    3387
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      3.288
_cell_measurement_theta_min      2.25
_cell_volume                     15915(4)
_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_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0901
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23038
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.283
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.568
_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    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             8046
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         9486
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0576
_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)+(0.0619P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                7000
_reflns_number_total             9486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02881d2.cif
_cod_data_source_block           l-kbr_sq
_cod_original_cell_volume        15914(515)
_cod_database_code               7044448
_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   0.596
_shelx_estimated_absorpt_t_max   0.708
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 0.11197(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 .
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'
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 92.2(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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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 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) . .
