#------------------------------------------------------------------------------
#$Date: 2017-10-10 05:36:51 +0300 (Tue, 10 Oct 2017) $
#$Revision: 201876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/44/7044449.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_7044449
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 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
_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                   30.6756(4)
_cell_length_b                   30.6756(4)
_cell_length_c                   19.4069(9)
_cell_measurement_reflns_used    10592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.8580
_cell_measurement_theta_min      3.4030
_cell_volume                     15815.1(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.920
_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  0.0747
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.872
_diffrn_reflns_theta_min         2.919
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.563
_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    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             7968
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.090
_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)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         16405
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0562
_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)+(0.0521P)²+21.0317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                10757
_reflns_number_total             16405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02881d2.cif
_cod_data_source_block           cu-nacl
_cod_database_code               7044449
_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   0.585
_shelx_estimated_absorpt_t_max   0.705
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 0.11118(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 .
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'
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 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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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 -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) . .
