#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:45:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179346 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/43/4324335.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_4324335
loop_
_publ_author_name
'Ahmed A. Mohamed'
'Simone Ricci'
'Alfredo Burini'
'Rossana Galassi'
'Carlo Santini'
'Gina M. Chiarella'
'Doris Y. Melgarejo'
'John P. Fackler'
_publ_section_title
;
 Halide and Nitrite Recognizing Hexanuclear Metallacycle Copper(II)
 Pyrazolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1014
_journal_page_last               1020
_journal_paper_doi               10.1021/ic1016824
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C30 H6 Cl Cu6 F36 N12 O6, C16 H36 N'
_chemical_formula_sum            'C46 H42 Cl Cu6 F36 N13 O6'
_chemical_formula_weight         1973.62
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.835(2)
_cell_angle_beta                 98.987(3)
_cell_angle_gamma                91.077(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5942(17)
_cell_length_b                   12.7607(18)
_cell_length_c                   25.769(4)
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.26
_cell_volume                     4079.6(10)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SMART (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35662
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.8353
_exptl_absorpt_correction_T_min  0.7498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;

;
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         16192
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                11619
_reflns_number_total             16192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1016824_si_001_1.cif
_cod_data_source_block           crown_Cl
_cod_original_cell_volume        4079.5(10)
_cod_database_code               4324335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64065(3) 0.68494(3) 1.044257(16) 0.01516(10) Uani 1 1 d . . .
Cu2 Cu 0.49330(3) 0.69776(3) 0.937219(15) 0.01444(10) Uani 1 1 d . . .
Cu3 Cu 0.34588(3) 0.51021(3) 0.890850(16) 0.01519(10) Uani 1 1 d . . .
Cu4 Cu 0.28350(3) 0.10237(3) 0.482751(16) 0.01736(11) Uani 1 1 d . . .
Cu5 Cu 0.43729(3) 0.12374(3) 0.402315(17) 0.01896(11) Uani 1 1 d . . .
Cu6 Cu 0.65938(3) 0.02736(3) 0.421367(16) 0.01645(11) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.5000 1.0000 0.0257(3) Uani 1 2 d S . .
Cl2 Cl 0.5000 0.0000 0.5000 0.0271(3) Uani 1 2 d S . .
F1 F 0.88265(19) 0.7123(2) 0.96378(9) 0.0425(6) Uani 1 1 d . . .
F2 F 1.01078(18) 0.7592(2) 1.02714(11) 0.0496(7) Uani 1 1 d . . .
F3 F 0.85031(18) 0.81418(17) 1.02911(10) 0.0387(6) Uani 1 1 d . . .
F4 F 0.65573(17) 0.88055(17) 1.13830(8) 0.0294(5) Uani 1 1 d . . .
F5 F 0.52217(19) 0.97422(16) 1.15395(8) 0.0338(6) Uani 1 1 d . . .
F6 F 0.51392(18) 0.80670(17) 1.15856(8) 0.0285(5) Uani 1 1 d . . .
F7 F 0.35765(17) 0.89898(16) 0.90708(8) 0.0261(5) Uani 1 1 d . . .
F8 F 0.22908(16) 0.85395(17) 0.94809(8) 0.0279(5) Uani 1 1 d . . .
F9 F 0.29460(17) 1.01271(16) 0.95953(8) 0.0284(5) Uani 1 1 d . . .
F10 F 0.75103(18) 0.7269(2) 0.87062(10) 0.0442(7) Uani 1 1 d . . .
F11 F 0.6217(2) 0.83423(18) 0.86583(10) 0.0423(7) Uani 1 1 d . . .
F12 F 0.6849(2) 0.7810(2) 0.79598(10) 0.0564(8) Uani 1 1 d . . .
F13 F 0.4480(3) 0.3495(2) 0.77356(11) 0.0634(9) Uani 1 1 d . . .
F14 F 0.4200(2) 0.4551(2) 0.71242(9) 0.0519(8) Uani 1 1 d . . .
F15 F 0.3088(2) 0.4430(2) 0.76716(10) 0.0608(9) Uani 1 1 d . . .
F16 F 0.11858(19) 0.59092(19) 0.83438(9) 0.0386(6) Uani 1 1 d . . .
F17 F -0.03325(18) 0.58724(19) 0.86349(11) 0.0446(7) Uani 1 1 d . . .
F18 F 0.09833(18) 0.68381(17) 0.90469(10) 0.0382(6) Uani 1 1 d . . .
F19 F 0.0769(2) -0.0469(2) 0.36654(8) 0.0437(7) Uani 1 1 d . . .
F20 F -0.06472(18) -0.0328(2) 0.40356(10) 0.0466(7) Uani 1 1 d . . .
F21 F 0.05518(18) 0.09292(19) 0.41490(9) 0.0369(6) Uani 1 1 d . . .
F22 F 0.2990(2) 0.34946(19) 0.58295(9) 0.0426(7) Uani 1 1 d . . .
F23 F 0.15939(19) 0.30245(18) 0.52738(10) 0.0401(6) Uani 1 1 d . . .
F24 F 0.2158(2) 0.46453(17) 0.53676(11) 0.0467(7) Uani 1 1 d . . .
F25 F 0.4572(2) 0.3355(2) 0.34700(10) 0.0514(7) Uani 1 1 d . . .
F26 F 0.5829(2) 0.3999(2) 0.40685(12) 0.0559(8) Uani 1 1 d . . .
F27 F 0.4494(3) 0.4941(2) 0.37986(14) 0.0716(10) Uani 1 1 d . . .
F28 F 0.28197(19) 0.1001(2) 0.28964(9) 0.0412(6) Uani 1 1 d . . .
F29 F 0.23039(18) -0.0572(2) 0.30095(10) 0.0459(7) Uani 1 1 d . . .
F30 F 0.28129(19) -0.0224(2) 0.22768(9) 0.0518(8) Uani 1 1 d . . .
F31 F 0.69737(19) -0.22437(19) 0.32969(9) 0.0387(6) Uani 1 1 d . . .
F32 F 0.68724(17) -0.15751(19) 0.25485(8) 0.0341(6) Uani 1 1 d . . .
F33 F 0.76556(16) -0.07027(18) 0.32530(9) 0.0344(6) Uani 1 1 d . . .
F34 F 0.9439(2) 0.2972(2) 0.44337(12) 0.0651(9) Uani 1 1 d . . .
F35 F 0.8317(2) 0.1995(2) 0.38812(9) 0.0450(7) Uani 1 1 d . . .
F36 F 0.7743(2) 0.30969(19) 0.44294(12) 0.0530(8) Uani 1 1 d . . .
O1 O 0.62718(19) 0.63656(18) 1.11188(9) 0.0181(5) Uani 1 1 d . . .
O2 O 0.63971(18) 0.70741(18) 0.97129(9) 0.0177(5) Uani 1 1 d . . .
O3 O 0.34500(18) 0.65664(18) 0.91301(9) 0.0160(5) Uani 1 1 d . . .
O4 O 0.29786(19) 0.10912(18) 0.55791(9) 0.0197(6) Uani 1 1 d . . .
O5 O 0.29651(19) 0.07400(19) 0.40970(9) 0.0205(6) Uani 1 1 d . . .
O6 O 0.58760(19) 0.15687(18) 0.41064(9) 0.0204(6) Uani 1 1 d . . .
N1 N 0.7833(2) 0.6154(2) 1.05477(11) 0.0170(6) Uani 1 1 d . . .
N2 N 0.5257(2) 0.7919(2) 1.04223(10) 0.0160(6) Uani 1 1 d . . .
N3 N 0.4645(2) 0.8002(2) 0.99462(10) 0.0146(6) Uani 1 1 d . . .
N4 N 0.5206(2) 0.6345(2) 0.86783(11) 0.0162(6) Uani 1 1 d . . .
N5 N 0.4549(2) 0.5523(2) 0.84683(11) 0.0178(7) Uani 1 1 d . . .
N6 N 0.2110(2) 0.4693(2) 0.91692(11) 0.0186(7) Uani 1 1 d . . .
N7 N 0.1895(2) -0.0232(2) 0.48574(11) 0.0178(7) Uani 1 1 d . . .
N8 N 0.3362(2) 0.2484(2) 0.47543(12) 0.0197(7) Uani 1 1 d . . .
N9 N 0.3984(2) 0.2575(2) 0.43720(12) 0.0234(7) Uani 1 1 d . . .
N10 N 0.4658(2) 0.0124(2) 0.34810(11) 0.0200(7) Uani 1 1 d . . .
N11 N 0.5655(2) -0.0248(2) 0.35509(11) 0.0205(7) Uani 1 1 d . . .
N12 N 0.7823(2) 0.0841(2) 0.47440(11) 0.0200(7) Uani 1 1 d . . .
N13 N 0.0607(2) 0.9144(2) 0.78502(11) 0.0195(7) Uani 1 1 d . . .
C1 C 0.8830(3) 0.6376(3) 1.04471(14) 0.0199(8) Uani 1 1 d . . .
C2 C 0.9057(3) 0.7312(3) 1.01622(17) 0.0300(10) Uani 1 1 d . . .
C3 C 0.4990(3) 0.8713(3) 1.07456(13) 0.0171(8) Uani 1 1 d . . .
C4 C 0.4206(3) 0.9317(3) 1.04933(13) 0.0191(8) Uani 1 1 d . . .
H4 H 0.3877 0.9915 1.0631 0.023 Uiso 1 1 calc R . .
C5 C 0.4012(3) 0.8831(3) 0.99838(13) 0.0165(8) Uani 1 1 d . . .
C6 C 0.5492(3) 0.8831(3) 1.13127(14) 0.0220(9) Uani 1 1 d . . .
C7 C 0.3208(3) 0.9121(3) 0.95323(14) 0.0206(8) Uani 1 1 d . . .
C8 C 0.5801(3) 0.6612(3) 0.83123(13) 0.0176(8) Uani 1 1 d . . .
C9 C 0.5526(3) 0.5957(3) 0.78558(14) 0.0211(8) Uani 1 1 d . . .
H9 H 0.5817 0.5964 0.7538 0.025 Uiso 1 1 calc R . .
C10 C 0.4734(3) 0.5297(3) 0.79712(13) 0.0190(8) Uani 1 1 d . . .
C11 C 0.6591(3) 0.7506(3) 0.84115(15) 0.0292(10) Uani 1 1 d . . .
C12 C 0.4118(4) 0.4444(3) 0.76257(15) 0.0347(11) Uani 1 1 d . . .
C13 C 0.1077(3) 0.5000(3) 0.90968(14) 0.0204(8) Uani 1 1 d . . .
C14 C 0.0452(3) 0.4337(3) 0.93368(15) 0.0257(9) Uani 1 1 d . . .
H14 H -0.0297 0.4367 0.9350 0.031 Uiso 1 1 calc R . .
C15 C 0.0736(3) 0.5901(3) 0.87855(17) 0.0289(10) Uani 1 1 d . . .
C16 C 0.0957(3) -0.0623(3) 0.45805(13) 0.0220(9) Uani 1 1 d . . .
C17 C 0.0411(3) -0.0106(4) 0.41081(15) 0.0316(10) Uani 1 1 d . . .
C18 C 0.3157(3) 0.3468(3) 0.49300(15) 0.0254(9) Uani 1 1 d . . .
C19 C 0.3643(3) 0.4214(3) 0.46714(17) 0.0317(10) Uani 1 1 d . . .
H19 H 0.3626 0.4958 0.4719 0.038 Uiso 1 1 calc R . .
C20 C 0.4162(3) 0.3608(3) 0.43239(17) 0.0301(10) Uani 1 1 d . . .
C21 C 0.2468(3) 0.3644(3) 0.53516(17) 0.0320(10) Uani 1 1 d . . .
C22 C 0.4779(4) 0.3974(3) 0.39231(19) 0.0418(12) Uani 1 1 d . . .
C23 C 0.4153(3) -0.0274(3) 0.30018(14) 0.0231(9) Uani 1 1 d . . .
C24 C 0.4836(3) -0.0911(3) 0.27618(14) 0.0255(9) Uani 1 1 d . . .
H24 H 0.4693 -0.1290 0.2427 0.031 Uiso 1 1 calc R . .
C25 C 0.5768(3) -0.0869(3) 0.31188(13) 0.0189(8) Uani 1 1 d . . .
C26 C 0.3033(3) -0.0017(4) 0.28015(15) 0.0319(10) Uani 1 1 d . . .
C27 C 0.6811(3) -0.1354(3) 0.30637(14) 0.0240(9) Uani 1 1 d . . .
C28 C 0.8576(3) 0.1608(3) 0.47714(14) 0.0239(9) Uani 1 1 d . . .
C29 C 0.9382(3) 0.1498(3) 0.51986(15) 0.0307(10) Uani 1 1 d . . .
H29 H 1.0013 0.1924 0.5311 0.037 Uiso 1 1 calc R . .
C30 C 0.8519(4) 0.2402(3) 0.43824(18) 0.0361(11) Uani 1 1 d . . .
C31 C 0.0213(3) 1.0145(3) 0.76181(14) 0.0226(8) Uani 1 1 d . . .
H31A H -0.0573 1.0169 0.7614 0.027 Uiso 1 1 calc R . .
H31B H 0.0338 1.0120 0.7248 0.027 Uiso 1 1 calc R . .
C32 C 0.0726(3) 1.1154(3) 0.78987(15) 0.0264(9) Uani 1 1 d . . .
H32A H 0.1519 1.1106 0.7943 0.032 Uiso 1 1 calc R . .
H32B H 0.0517 1.1243 0.8253 0.032 Uiso 1 1 calc R . .
C33 C 0.0388(4) 1.2105(3) 0.75964(17) 0.0346(10) Uani 1 1 d . . .
H33A H 0.0654 1.2045 0.7254 0.042 Uiso 1 1 calc R . .
H33B H -0.0407 1.2116 0.7524 0.042 Uiso 1 1 calc R . .
C34 C 0.0820(4) 1.3125(3) 0.7897(2) 0.0521(14) Uani 1 1 d . . .
H34A H 0.0506 1.3220 0.8221 0.078 Uiso 1 1 calc R . .
H34B H 0.0630 1.3714 0.7679 0.078 Uiso 1 1 calc R . .
H34C H 0.1605 1.3102 0.7987 0.078 Uiso 1 1 calc R . .
C35 C 0.0620(3) 0.9212(3) 0.84441(14) 0.0244(9) Uani 1 1 d . . .
H35A H 0.0874 0.8539 0.8581 0.029 Uiso 1 1 calc R . .
H35B H 0.1146 0.9770 0.8608 0.029 Uiso 1 1 calc R . .
C36 C -0.0462(3) 0.9438(3) 0.86160(15) 0.0299(10) Uani 1 1 d . . .
H36A H -0.0778 1.0051 0.8439 0.036 Uiso 1 1 calc R . .
H36B H -0.0960 0.8826 0.8510 0.036 Uiso 1 1 calc R . .
C37 C -0.0325(3) 0.9665(3) 0.92108(15) 0.0286(9) Uani 1 1 d . . .
H37A H 0.0202 1.0256 0.9317 0.034 Uiso 1 1 calc R . .
H37B H -0.0036 0.9040 0.9386 0.034 Uiso 1 1 calc R . .
C38 C -0.1386(3) 0.9942(3) 0.93924(17) 0.0371(11) Uani 1 1 d . . .
H38A H -0.1661 1.0576 0.9230 0.056 Uiso 1 1 calc R . .
H38B H -0.1271 1.0071 0.9777 0.056 Uiso 1 1 calc R . .
H38C H -0.1909 0.9359 0.9288 0.056 Uiso 1 1 calc R . .
C39 C 0.1747(3) 0.8969(3) 0.77377(15) 0.0228(8) Uani 1 1 d . . .
H39A H 0.2225 0.9534 0.7936 0.027 Uiso 1 1 calc R . .
H39B H 0.1750 0.9046 0.7358 0.027 Uiso 1 1 calc R . .
C40 C 0.2229(3) 0.7914(3) 0.78739(15) 0.0252(9) Uani 1 1 d . C .
H40A H 0.1824 0.7340 0.7644 0.030 Uiso 1 1 calc R . .
H40B H 0.2176 0.7790 0.8244 0.030 Uiso 1 1 calc R . .
C41 C 0.3408(3) 0.7919(3) 0.77965(15) 0.0297(10) Uani 1 1 d D . .
H41A H 0.3776 0.8551 0.7994 0.036 Uiso 1 1 calc R A 1
H41B H 0.3747 0.7297 0.7954 0.036 Uiso 1 1 calc R A 1
C43 C -0.0151(3) 0.8230(3) 0.76100(15) 0.0267(9) Uani 1 1 d . C .
H43A H 0.0103 0.7590 0.7783 0.032 Uiso 1 1 calc R . .
H43B H -0.0871 0.8373 0.7703 0.032 Uiso 1 1 calc R . .
C44 C -0.0284(4) 0.7984(3) 0.70278(16) 0.0394(12) Uani 1 1 d D . .
H44A H 0.0418 0.7818 0.6920 0.047 Uiso 1 1 calc R B 1
H44B H -0.0576 0.8594 0.6840 0.047 Uiso 1 1 calc R B 1
C42 C 0.3606(15) 0.7912(8) 0.7230(4) 0.041(2) Uani 0.775(7) 1 d PD C 1
H42A H 0.3264 0.7281 0.7031 0.062 Uiso 0.775(7) 1 calc PR C 1
H42B H 0.4382 0.7913 0.7222 0.062 Uiso 0.775(7) 1 calc PR C 1
H42C H 0.3300 0.8539 0.7071 0.062 Uiso 0.775(7) 1 calc PR C 1
C45 C -0.1074(5) 0.7024(5) 0.6894(2) 0.0408(17) Uani 0.775(7) 1 d PD C 1
H45A H -0.0730 0.6405 0.7052 0.049 Uiso 0.775(7) 1 calc PR C 1
H45B H -0.1723 0.7165 0.7057 0.049 Uiso 0.775(7) 1 calc PR C 1
C46 C -0.1407(6) 0.6770(6) 0.6326(3) 0.067(2) Uani 0.775(7) 1 d PD C 1
H46A H -0.1847 0.7333 0.6175 0.100 Uiso 0.775(7) 1 calc PR C 1
H46B H -0.1828 0.6107 0.6270 0.100 Uiso 0.775(7) 1 calc PR C 1
H46C H -0.0768 0.6700 0.6154 0.100 Uiso 0.775(7) 1 calc PR C 1
C42A C 0.360(6) 0.818(4) 0.7249(13) 0.041(2) Uani 0.225(7) 1 d PD C 2
H42D H 0.2963 0.7960 0.6990 0.062 Uiso 0.225(7) 1 calc PR C 2
H42E H 0.4227 0.7815 0.7159 0.062 Uiso 0.225(7) 1 calc PR C 2
H42F H 0.3720 0.8943 0.7245 0.062 Uiso 0.225(7) 1 calc PR C 2
C45A C -0.0570(15) 0.6898(13) 0.6779(10) 0.0408(17) Uani 0.225(7) 1 d PD C 2
H45C H -0.0442 0.6830 0.6409 0.049 Uiso 0.225(7) 1 calc PR C 2
H45D H -0.0164 0.6358 0.6979 0.049 Uiso 0.225(7) 1 calc PR C 2
C46A C -0.1721(18) 0.683(2) 0.6813(11) 0.067(2) Uani 0.225(7) 1 d PD C 2
H46D H -0.1815 0.6601 0.7159 0.100 Uiso 0.225(7) 1 calc PR C 2
H46E H -0.2079 0.6315 0.6537 0.100 Uiso 0.225(7) 1 calc PR C 2
H46F H -0.2036 0.7516 0.6764 0.100 Uiso 0.225(7) 1 calc PR C 2
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'
F F 0.0171 0.0103 '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'
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 O2 168.61(10) . .
O1 Cu1 N2 97.00(11) . .
O2 Cu1 N2 86.09(10) . .
O1 Cu1 N1 84.55(11) . .
O2 Cu1 N1 95.72(11) . .
N2 Cu1 N1 162.95(12) . .
O2 Cu2 O3 165.29(11) . .
O2 Cu2 N3 85.75(10) . .
O3 Cu2 N3 95.80(10) . .
O2 Cu2 N4 97.21(10) . .
O3 Cu2 N4 85.70(10) . .
N3 Cu2 N4 162.57(12) . .
O2 Cu2 Cu3 132.21(7) . .
O3 Cu2 Cu3 37.16(6) . .
N3 Cu2 Cu3 125.02(8) . .
N4 Cu2 Cu3 64.64(9) . .
O2 Cu2 Cl1 80.14(8) . .
O3 Cu2 Cl1 85.16(7) . .
N3 Cu2 Cl1 97.25(9) . .
N4 Cu2 Cl1 100.18(9) . .
Cu3 Cu2 Cl1 62.139(14) . .
O1 Cu3 O3 163.34(10) 2_667 .
O1 Cu3 N6 85.10(11) 2_667 .
O3 Cu3 N6 96.37(10) . .
O1 Cu3 N5 97.24(11) 2_667 .
O3 Cu3 N5 85.66(11) . .
N6 Cu3 N5 164.94(12) . .
O1 Cu3 Cu2 130.20(7) 2_667 .
O3 Cu3 Cu2 37.34(7) . .
N6 Cu3 Cu2 124.42(8) . .
N5 Cu3 Cu2 64.74(8) . .
O4 Cu4 O5 166.70(10) . .
O4 Cu4 N7 84.45(11) . .
O5 Cu4 N7 94.67(11) . .
O4 Cu4 N8 97.95(11) . .
O5 Cu4 N8 86.75(11) . .
N7 Cu4 N8 163.13(12) . .
O6 Cu5 O5 165.88(11) . .
O6 Cu5 N9 95.60(11) . .
O5 Cu5 N9 85.67(12) . .
O6 Cu5 N10 85.69(11) . .
O5 Cu5 N10 97.21(11) . .
N9 Cu5 N10 163.01(13) . .
O6 Cu5 Cu6 36.90(7) . .
O5 Cu5 Cu6 133.14(8) . .
N9 Cu5 Cu6 124.88(9) . .
N10 Cu5 Cu6 64.24(8) . .
O6 Cu6 O4 165.34(11) . 2_656
O6 Cu6 N11 84.71(11) . .
O4 Cu6 N11 95.34(11) 2_656 .
O6 Cu6 N12 97.46(11) . .
O4 Cu6 N12 86.47(11) 2_656 .
N11 Cu6 N12 164.30(12) . .
O6 Cu6 Cu5 36.75(7) . .
O4 Cu6 Cu5 130.90(8) 2_656 .
N11 Cu6 Cu5 64.66(8) . .
N12 Cu6 Cu5 124.91(8) . .
Cu3 O1 Cu1 107.41(10) 2_667 .
Cu2 O2 Cu1 107.53(11) . .
Cu3 O3 Cu2 105.50(10) . .
Cu4 O4 Cu6 106.33(10) . 2_656
Cu5 O5 Cu4 106.24(11) . .
Cu5 O6 Cu6 106.35(12) . .
N6 N1 C1 107.8(3) 2_667 .
N6 N1 Cu1 116.0(2) 2_667 .
C1 N1 Cu1 135.9(3) . .
C3 N2 N3 106.7(3) . .
C3 N2 Cu1 136.9(2) . .
N3 N2 Cu1 115.64(19) . .
C5 N3 N2 108.2(3) . .
C5 N3 Cu2 135.9(2) . .
N2 N3 Cu2 115.8(2) . .
C8 N4 N5 107.8(3) . .
C8 N4 Cu2 135.8(2) . .
N5 N4 Cu2 115.7(2) . .
C10 N5 N4 107.8(3) . .
C10 N5 Cu3 136.6(2) . .
N4 N5 Cu3 115.0(2) . .
N1 N6 C13 108.0(3) 2_667 .
N1 N6 Cu3 115.7(2) 2_667 .
C13 N6 Cu3 136.0(3) . .
N12 N7 C16 107.8(3) 2_656 .
N12 N7 Cu4 116.8(2) 2_656 .
C16 N7 Cu4 135.2(3) . .
C18 N8 N9 107.0(3) . .
C18 N8 Cu4 137.4(3) . .
N9 N8 Cu4 114.9(2) . .
C20 N9 N8 108.0(3) . .
C20 N9 Cu5 136.1(3) . .
N8 N9 Cu5 115.8(2) . .
N11 N10 C23 107.5(3) . .
N11 N10 Cu5 115.3(2) . .
C23 N10 Cu5 136.4(2) . .
N10 N11 C25 108.1(3) . .
N10 N11 Cu6 115.6(2) . .
C25 N11 Cu6 136.2(2) . .
N7 N12 C28 108.4(3) 2_656 .
N7 N12 Cu6 114.5(2) 2_656 .
C28 N12 Cu6 136.1(3) . .
C31 N13 C35 110.9(3) . .
C31 N13 C39 108.6(3) . .
C35 N13 C39 109.1(3) . .
C31 N13 C43 109.4(3) . .
C35 N13 C43 107.7(3) . .
C39 N13 C43 111.1(3) . .
N1 C1 C14 110.5(3) . 2_667
N1 C1 C2 121.4(3) . .
C14 C1 C2 128.1(3) 2_667 .
F3 C2 F1 107.3(3) . .
F3 C2 F2 107.5(3) . .
F1 C2 F2 106.5(3) . .
F3 C2 C1 112.7(3) . .
F1 C2 C1 112.1(3) . .
F2 C2 C1 110.4(3) . .
N2 C3 C4 111.9(3) . .
N2 C3 C6 120.8(3) . .
C4 C3 C6 127.3(3) . .
C3 C4 C5 102.7(3) . .
C3 C4 H4 128.6 . .
C5 C4 H4 128.6 . .
N3 C5 C4 110.4(3) . .
N3 C5 C7 122.1(3) . .
C4 C5 C7 127.5(3) . .
F4 C6 F5 107.8(3) . .
F4 C6 F6 107.4(3) . .
F5 C6 F6 106.3(3) . .
F4 C6 C3 113.2(3) . .
F5 C6 C3 110.5(3) . .
F6 C6 C3 111.3(3) . .
F9 C7 F7 107.6(3) . .
F9 C7 F8 107.1(3) . .
F7 C7 F8 106.6(3) . .
F9 C7 C5 110.9(3) . .
F7 C7 C5 112.2(3) . .
F8 C7 C5 112.2(3) . .
N4 C8 C9 109.9(3) . .
N4 C8 C11 121.8(3) . .
C9 C8 C11 128.3(3) . .
C10 C9 C8 104.0(3) . .
C10 C9 H9 128.0 . .
C8 C9 H9 128.0 . .
N5 C10 C9 110.4(3) . .
N5 C10 C12 121.3(3) . .
C9 C10 C12 128.2(3) . .
F10 C11 F12 106.4(3) . .
F10 C11 F11 106.7(3) . .
F12 C11 F11 107.4(3) . .
F10 C11 C8 112.7(4) . .
F12 C11 C8 110.8(3) . .
F11 C11 C8 112.4(3) . .
F15 C12 F14 108.4(4) . .
F15 C12 F13 106.7(4) . .
F14 C12 F13 106.4(3) . .
F15 C12 C10 112.0(3) . .
F14 C12 C10 110.7(4) . .
F13 C12 C10 112.2(4) . .
N6 C13 C14 109.9(3) . .
N6 C13 C15 121.6(3) . .
C14 C13 C15 128.4(3) . .
C1 C14 C13 103.8(3) 2_667 .
C1 C14 H14 128.1 2_667 .
C13 C14 H14 128.1 . .
F18 C15 F17 106.2(3) . .
F18 C15 F16 106.2(3) . .
F17 C15 F16 107.0(3) . .
F18 C15 C13 113.8(3) . .
F17 C15 C13 111.0(3) . .
F16 C15 C13 112.2(3) . .
N7 C16 C29 110.4(3) . 2_656
N7 C16 C17 121.2(4) . .
C29 C16 C17 128.3(4) 2_656 .
F21 C17 F20 108.1(3) . .
F21 C17 F19 107.4(4) . .
F20 C17 F19 106.6(3) . .
F21 C17 C16 113.2(3) . .
F20 C17 C16 109.8(4) . .
F19 C17 C16 111.4(3) . .
N8 C18 C19 111.5(3) . .
N8 C18 C21 120.5(4) . .
C19 C18 C21 128.1(3) . .
C18 C19 C20 103.0(3) . .
C18 C19 H19 128.5 . .
C20 C19 H19 128.5 . .
N9 C20 C19 110.6(4) . .
N9 C20 C22 121.4(3) . .
C19 C20 C22 127.9(4) . .
F23 C21 F22 107.1(4) . .
F23 C21 F24 108.2(3) . .
F22 C21 F24 106.3(3) . .
F23 C21 C18 112.8(3) . .
F22 C21 C18 112.7(3) . .
F24 C21 C18 109.5(4) . .
F26 C22 F27 107.4(4) . .
F26 C22 F25 106.6(3) . .
F27 C22 F25 106.2(4) . .
F26 C22 C20 114.3(4) . .
F27 C22 C20 110.5(3) . .
F25 C22 C20 111.4(4) . .
N10 C23 C24 110.1(3) . .
N10 C23 C26 121.4(3) . .
C24 C23 C26 128.5(3) . .
C25 C24 C23 104.0(3) . .
C25 C24 H24 128.0 . .
C23 C24 H24 128.0 . .
N11 C25 C24 110.4(3) . .
N11 C25 C27 121.1(3) . .
C24 C25 C27 128.5(3) . .
F30 C26 F29 106.6(3) . .
F30 C26 F28 106.6(4) . .
F29 C26 F28 106.0(3) . .
F30 C26 C23 110.6(3) . .
F29 C26 C23 113.2(4) . .
F28 C26 C23 113.4(3) . .
F31 C27 F33 107.1(3) . .
F31 C27 F32 106.6(3) . .
F33 C27 F32 105.9(3) . .
F31 C27 C25 114.4(3) . .
F33 C27 C25 112.3(3) . .
F32 C27 C25 110.1(3) . .
N12 C28 C29 110.1(4) . .
N12 C28 C30 122.1(3) . .
C29 C28 C30 127.8(4) . .
C16 C29 C28 103.3(3) 2_656 .
C16 C29 H29 128.3 2_656 .
C28 C29 H29 128.3 . .
F34 C30 F35 106.9(4) . .
F34 C30 F36 105.8(4) . .
F35 C30 F36 105.5(4) . .
F34 C30 C28 111.6(4) . .
F35 C30 C28 113.6(3) . .
F36 C30 C28 112.8(4) . .
N13 C31 C32 115.8(3) . .
N13 C31 H31A 108.3 . .
C32 C31 H31A 108.3 . .
N13 C31 H31B 108.3 . .
C32 C31 H31B 108.3 . .
H31A C31 H31B 107.4 . .
C31 C32 C33 111.8(3) . .
C31 C32 H32A 109.3 . .
C33 C32 H32A 109.3 . .
C31 C32 H32B 109.3 . .
C33 C32 H32B 109.3 . .
H32A C32 H32B 107.9 . .
C34 C33 C32 112.1(4) . .
C34 C33 H33A 109.2 . .
C32 C33 H33A 109.2 . .
C34 C33 H33B 109.2 . .
C32 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 N13 114.8(3) . .
C36 C35 H35A 108.6 . .
N13 C35 H35A 108.6 . .
C36 C35 H35B 108.6 . .
N13 C35 H35B 108.6 . .
H35A C35 H35B 107.5 . .
C37 C36 C35 110.5(3) . .
C37 C36 H36A 109.6 . .
C35 C36 H36A 109.6 . .
C37 C36 H36B 109.6 . .
C35 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C36 C37 C38 111.7(3) . .
C36 C37 H37A 109.3 . .
C38 C37 H37A 109.3 . .
C36 C37 H37B 109.3 . .
C38 C37 H37B 109.3 . .
H37A C37 H37B 107.9 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N13 C39 C40 116.4(3) . .
N13 C39 H39A 108.2 . .
C40 C39 H39A 108.2 . .
N13 C39 H39B 108.2 . .
C40 C39 H39B 108.2 . .
H39A C39 H39B 107.3 . .
C39 C40 C41 109.5(3) . .
C39 C40 H40A 109.8 . .
C41 C40 H40A 109.8 . .
C39 C40 H40B 109.8 . .
C41 C40 H40B 109.8 . .
H40A C40 H40B 108.2 . .
C42 C41 C40 115.7(8) . .
C42A C41 C40 114(3) . .
C42 C41 H41A 108.3 . .
C42A C41 H41A 97.4 . .
C40 C41 H41A 108.3 . .
C42 C41 H41B 108.3 . .
C42A C41 H41B 119.6 . .
C40 C41 H41B 108.3 . .
H41A C41 H41B 107.4 . .
C44 C43 N13 118.1(3) . .
C44 C43 H43A 107.8 . .
N13 C43 H43A 107.8 . .
C44 C43 H43B 107.8 . .
N13 C43 H43B 107.8 . .
H43A C43 H43B 107.1 . .
C43 C44 C45A 122.2(11) . .
C43 C44 C45 107.2(4) . .
C43 C44 H44A 110.3 . .
C45A C44 H44A 81.8 . .
C45 C44 H44A 110.3 . .
C43 C44 H44B 110.3 . .
C45A C44 H44B 118.8 . .
C45 C44 H44B 110.3 . .
H44A C44 H44B 108.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
C46 C45 C44 114.0(6) . .
C46 C45 H45A 108.8 . .
C44 C45 H45A 108.8 . .
C46 C45 H45B 108.8 . .
C44 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
C41 C42A H42D 109.5 . .
C41 C42A H42E 109.5 . .
H42D C42A H42E 109.5 . .
C41 C42A H42F 109.5 . .
H42D C42A H42F 109.5 . .
H42E C42A H42F 109.5 . .
C46A C45A C44 101.0(15) . .
C46A C45A H45C 111.6 . .
C44 C45A H45C 111.6 . .
C46A C45A H45D 111.6 . .
C44 C45A H45D 111.6 . .
H45C C45A H45D 109.4 . .
C45A C46A H46D 109.5 . .
C45A C46A H46E 109.5 . .
H46D C46A H46E 109.5 . .
C45A C46A H46F 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 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 1.918(2) .
Cu1 O2 1.919(2) .
Cu1 N2 2.005(3) .
Cu1 N1 2.007(3) .
Cu2 O2 1.912(2) .
Cu2 O3 1.926(2) .
Cu2 N3 1.988(3) .
Cu2 N4 1.994(3) .
Cu2 Cu3 3.0593(7) .
Cu2 Cl1 3.0829(6) .
Cu3 O1 1.908(2) 2_667
Cu3 O3 1.918(2) .
Cu3 N6 1.995(3) .
Cu3 N5 2.000(3) .
Cu4 O4 1.913(2) .
Cu4 O5 1.926(2) .
Cu4 N7 1.987(3) .
Cu4 N8 1.996(3) .
Cu5 O6 1.908(2) .
Cu5 O5 1.914(2) .
Cu5 N9 1.981(3) .
Cu5 N10 2.002(3) .
Cu5 Cu6 3.0591(7) .
Cu6 O6 1.914(2) .
Cu6 O4 1.918(2) 2_656
Cu6 N11 1.986(3) .
Cu6 N12 1.989(3) .
F1 C2 1.342(5) .
F2 C2 1.346(4) .
F3 C2 1.330(4) .
F4 C6 1.327(4) .
F5 C6 1.339(4) .
F6 C6 1.348(4) .
F7 C7 1.344(4) .
F8 C7 1.346(4) .
F9 C7 1.337(4) .
F10 C11 1.334(5) .
F11 C11 1.337(4) .
F12 C11 1.335(4) .
F13 C12 1.334(5) .
F14 C12 1.328(4) .
F15 C12 1.320(5) .
F16 C15 1.349(5) .
F17 C15 1.340(4) .
F18 C15 1.339(4) .
F19 C17 1.348(4) .
F20 C17 1.339(4) .
F21 C17 1.324(5) .
F22 C21 1.330(5) .
F23 C21 1.324(5) .
F24 C21 1.343(4) .
F25 C22 1.352(5) .
F26 C22 1.317(5) .
F27 C22 1.337(5) .
F28 C26 1.347(5) .
F29 C26 1.346(5) .
F30 C26 1.344(4) .
F31 C27 1.325(5) .
F32 C27 1.353(4) .
F33 C27 1.345(4) .
F34 C30 1.341(5) .
F35 C30 1.343(5) .
F36 C30 1.347(5) .
O1 Cu3 1.908(2) 2_667
O4 Cu6 1.918(2) 2_656
N1 N6 1.341(4) 2_667
N1 C1 1.351(4) .
N2 C3 1.350(4) .
N2 N3 1.355(4) .
N3 C5 1.344(4) .
N4 C8 1.350(4) .
N4 N5 1.352(4) .
N5 C10 1.351(4) .
N6 N1 1.341(4) 2_667
N6 C13 1.355(4) .
N7 N12 1.337(4) 2_656
N7 C16 1.350(4) .
N8 C18 1.349(4) .
N8 N9 1.361(4) .
N9 C20 1.350(5) .
N10 N11 1.341(4) .
N10 C23 1.359(4) .
N11 C25 1.351(4) .
N12 N7 1.337(4) 2_656
N12 C28 1.340(5) .
N13 C31 1.506(5) .
N13 C35 1.525(4) .
N13 C39 1.526(4) .
N13 C43 1.528(5) .
C1 C14 1.377(5) 2_667
C1 C2 1.489(6) .
C3 C4 1.373(5) .
C3 C6 1.495(5) .
C4 C5 1.398(4) .
C4 H4 0.9500 .
C5 C7 1.490(5) .
C8 C9 1.390(5) .
C8 C11 1.482(5) .
C9 C10 1.373(5) .
C9 H9 0.9500 .
C10 C12 1.484(5) .
C13 C14 1.384(5) .
C13 C15 1.478(6) .
C14 C1 1.377(5) 2_667
C14 H14 0.9500 .
C16 C29 1.377(6) 2_656
C16 C17 1.501(6) .
C18 C19 1.384(6) .
C18 C21 1.501(5) .
C19 C20 1.391(5) .
C19 H19 0.9500 .
C20 C22 1.480(6) .
C23 C24 1.382(5) .
C23 C26 1.474(5) .
C24 C25 1.372(5) .
C24 H24 0.9500 .
C25 C27 1.484(5) .
C28 C29 1.392(5) .
C28 C30 1.467(6) .
C29 C16 1.377(6) 2_656
C29 H29 0.9500 .
C31 C32 1.515(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.517(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.516(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.524(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.523(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.524(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.527(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.530(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.519(7) .
C41 C42A 1.526(17) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C43 C44 1.495(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45A 1.501(14) .
C44 C45 1.549(7) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C45 C46 1.471(8) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C42A H42D 0.9800 .
C42A H42E 0.9800 .
C42A H42F 0.9800 .
C45A C46A 1.466(16) .
C45A H45C 0.9900 .
C45A H45D 0.9900 .
C46A H46D 0.9800 .
C46A H46E 0.9800 .
C46A H46F 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
O2 Cu2 Cu3 O1 1.04(14) . 2_667
O3 Cu2 Cu3 O1 -163.78(15) . 2_667
N3 Cu2 Cu3 O1 -119.84(14) . 2_667
N4 Cu2 Cu3 O1 77.01(13) . 2_667
Cl1 Cu2 Cu3 O1 -41.14(9) . 2_667
O2 Cu2 Cu3 O3 164.82(15) . .
N3 Cu2 Cu3 O3 43.94(16) . .
N4 Cu2 Cu3 O3 -119.22(15) . .
Cl1 Cu2 Cu3 O3 122.64(12) . .
O2 Cu2 Cu3 N6 117.37(14) . .
O3 Cu2 Cu3 N6 -47.45(16) . .
N3 Cu2 Cu3 N6 -3.51(15) . .
N4 Cu2 Cu3 N6 -166.67(14) . .
Cl1 Cu2 Cu3 N6 75.18(11) . .
O2 Cu2 Cu3 N5 -76.46(13) . .
O3 Cu2 Cu3 N5 118.72(15) . .
N3 Cu2 Cu3 N5 162.66(14) . .
N4 Cu2 Cu3 N5 -0.50(13) . .
Cl1 Cu2 Cu3 N5 -118.64(9) . .
O5 Cu5 Cu6 O6 -164.88(15) . .
N9 Cu5 Cu6 O6 -43.08(16) . .
N10 Cu5 Cu6 O6 120.26(16) . .
O6 Cu5 Cu6 O4 168.28(15) . 2_656
O5 Cu5 Cu6 O4 3.39(13) . 2_656
N9 Cu5 Cu6 O4 125.19(14) . 2_656
N10 Cu5 Cu6 O4 -71.47(14) . 2_656
O6 Cu5 Cu6 N11 -117.62(16) . .
O5 Cu5 Cu6 N11 77.49(14) . .
N9 Cu5 Cu6 N11 -160.71(15) . .
N10 Cu5 Cu6 N11 2.63(14) . .
O6 Cu5 Cu6 N12 47.94(16) . .
O5 Cu5 Cu6 N12 -116.95(15) . .
N9 Cu5 Cu6 N12 4.85(16) . .
N10 Cu5 Cu6 N12 168.19(15) . .
O2 Cu1 O1 Cu3 40.0(5) . 2_667
N2 Cu1 O1 Cu3 145.23(12) . 2_667
N1 Cu1 O1 Cu3 -51.85(12) . 2_667
O3 Cu2 O2 Cu1 -45.6(4) . .
N3 Cu2 O2 Cu1 51.02(13) . .
N4 Cu2 O2 Cu1 -146.25(12) . .
Cu3 Cu2 O2 Cu1 -84.17(11) . .
Cl1 Cu2 O2 Cu1 -47.11(9) . .
O1 Cu1 O2 Cu2 56.9(5) . .
N2 Cu1 O2 Cu2 -49.31(12) . .
N1 Cu1 O2 Cu2 147.70(12) . .
O1 Cu3 O3 Cu2 48.1(4) 2_667 .
N6 Cu3 O3 Cu2 142.30(12) . .
N5 Cu3 O3 Cu2 -52.69(12) . .
O2 Cu2 O3 Cu3 -49.8(4) . .
N3 Cu2 O3 Cu3 -145.17(12) . .
N4 Cu2 O3 Cu3 52.27(12) . .
Cl1 Cu2 O3 Cu3 -48.35(9) . .
O5 Cu4 O4 Cu6 -34.5(5) . 2_656
N7 Cu4 O4 Cu6 52.27(13) . 2_656
N8 Cu4 O4 Cu6 -144.55(12) . 2_656
O6 Cu5 O5 Cu4 43.7(4) . .
N9 Cu5 O5 Cu4 -52.00(13) . .
N10 Cu5 O5 Cu4 144.84(13) . .
Cu6 Cu5 O5 Cu4 83.64(12) . .
O4 Cu4 O5 Cu5 -61.5(5) . .
N7 Cu4 O5 Cu5 -147.13(13) . .
N8 Cu4 O5 Cu5 49.72(13) . .
O5 Cu5 O6 Cu6 51.2(4) . .
N9 Cu5 O6 Cu6 145.73(13) . .
N10 Cu5 O6 Cu6 -51.27(13) . .
O4 Cu6 O6 Cu5 -37.3(5) 2_656 .
N11 Cu6 O6 Cu5 53.53(13) . .
N12 Cu6 O6 Cu5 -142.12(12) . .
O1 Cu1 N1 N6 31.0(2) . 2_667
O2 Cu1 N1 N6 -137.5(2) . 2_667
N2 Cu1 N1 N6 127.1(4) . 2_667
O1 Cu1 N1 C1 -140.9(3) . .
O2 Cu1 N1 C1 50.5(3) . .
N2 Cu1 N1 C1 -44.8(6) . .
O1 Cu1 N2 C3 49.4(4) . .
O2 Cu1 N2 C3 -141.6(4) . .
N1 Cu1 N2 C3 -44.8(6) . .
O1 Cu1 N2 N3 -141.9(2) . .
O2 Cu1 N2 N3 27.1(2) . .
N1 Cu1 N2 N3 123.9(4) . .
C3 N2 N3 C5 -0.5(4) . .
Cu1 N2 N3 C5 -172.4(2) . .
C3 N2 N3 Cu2 176.3(2) . .
Cu1 N2 N3 Cu2 4.3(3) . .
O2 Cu2 N3 C5 142.1(4) . .
O3 Cu2 N3 C5 -52.6(4) . .
N4 Cu2 N3 C5 41.5(6) . .
Cu3 Cu2 N3 C5 -77.5(4) . .
Cl1 Cu2 N3 C5 -138.5(3) . .
O2 Cu2 N3 N2 -33.5(2) . .
O3 Cu2 N3 N2 131.9(2) . .
N4 Cu2 N3 N2 -134.0(4) . .
Cu3 Cu2 N3 N2 106.9(2) . .
Cl1 Cu2 N3 N2 46.0(2) . .
O2 Cu2 N4 C8 -57.1(3) . .
O3 Cu2 N4 C8 137.4(3) . .
N3 Cu2 N4 C8 41.8(6) . .
Cu3 Cu2 N4 C8 169.4(4) . .
Cl1 Cu2 N4 C8 -138.3(3) . .
O2 Cu2 N4 N5 134.3(2) . .
O3 Cu2 N4 N5 -31.2(2) . .
N3 Cu2 N4 N5 -126.9(4) . .
Cu3 Cu2 N4 N5 0.74(19) . .
Cl1 Cu2 N4 N5 53.1(2) . .
C8 N4 N5 C10 -0.8(4) . .
Cu2 N4 N5 C10 170.9(2) . .
C8 N4 N5 Cu3 -172.8(2) . .
Cu2 N4 N5 Cu3 -1.1(3) . .
O1 Cu3 N5 C10 60.5(4) 2_667 .
O3 Cu3 N5 C10 -136.0(4) . .
N6 Cu3 N5 C10 -37.6(6) . .
Cu2 Cu3 N5 C10 -168.2(4) . .
O1 Cu3 N5 N4 -130.5(2) 2_667 .
O3 Cu3 N5 N4 33.0(2) . .
N6 Cu3 N5 N4 131.4(4) . .
Cu2 Cu3 N5 N4 0.73(19) . .
O1 Cu3 N6 N1 31.4(2) 2_667 2_667
O3 Cu3 N6 N1 -131.9(2) . 2_667
N5 Cu3 N6 N1 131.1(4) . 2_667
Cu2 Cu3 N6 N1 -105.2(2) . 2_667
O1 Cu3 N6 C13 -141.2(3) 2_667 .
O3 Cu3 N6 C13 55.4(3) . .
N5 Cu3 N6 C13 -41.6(6) . .
Cu2 Cu3 N6 C13 82.2(3) . .
O4 Cu4 N7 N12 -36.1(2) . 2_656
O5 Cu4 N7 N12 130.6(2) . 2_656
N8 Cu4 N7 N12 -135.2(4) . 2_656
O4 Cu4 N7 C16 139.0(3) . .
O5 Cu4 N7 C16 -54.3(3) . .
N8 Cu4 N7 C16 39.9(6) . .
O4 Cu4 N8 C18 -50.7(4) . .
O5 Cu4 N8 C18 141.8(4) . .
N7 Cu4 N8 C18 46.4(6) . .
O4 Cu4 N8 N9 141.3(2) . .
O5 Cu4 N8 N9 -26.2(2) . .
N7 Cu4 N8 N9 -121.6(4) . .
C18 N8 N9 C20 0.7(4) . .
Cu4 N8 N9 C20 172.3(3) . .
C18 N8 N9 Cu5 -178.0(2) . .
Cu4 N8 N9 Cu5 -6.5(3) . .
O6 Cu5 N9 C20 51.8(4) . .
O5 Cu5 N9 C20 -142.4(4) . .
N10 Cu5 N9 C20 -41.8(7) . .
Cu6 Cu5 N9 C20 76.1(4) . .
O6 Cu5 N9 N8 -129.9(3) . .
O5 Cu5 N9 N8 35.9(2) . .
N10 Cu5 N9 N8 136.5(4) . .
Cu6 Cu5 N9 N8 -105.6(2) . .
O6 Cu5 N10 N11 27.4(3) . .
O5 Cu5 N10 N11 -138.7(3) . .
N9 Cu5 N10 N11 122.5(4) . .
Cu6 Cu5 N10 N11 -3.9(2) . .
O6 Cu5 N10 C23 -140.4(4) . .
O5 Cu5 N10 C23 53.5(4) . .
N9 Cu5 N10 C23 -45.3(7) . .
Cu6 Cu5 N10 C23 -171.7(4) . .
C23 N10 N11 C25 0.1(4) . .
Cu5 N10 N11 C25 -171.1(2) . .
C23 N10 N11 Cu6 177.2(3) . .
Cu5 N10 N11 Cu6 6.0(3) . .
O6 Cu6 N11 N10 -36.1(3) . .
O4 Cu6 N11 N10 129.2(3) 2_656 .
N12 Cu6 N11 N10 -134.9(4) . .
Cu5 Cu6 N11 N10 -3.9(2) . .
O6 Cu6 N11 C25 140.0(4) . .
O4 Cu6 N11 C25 -54.7(4) 2_656 .
N12 Cu6 N11 C25 41.2(7) . .
Cu5 Cu6 N11 C25 172.1(4) . .
O6 Cu6 N12 N7 139.0(2) . 2_656
O4 Cu6 N12 N7 -26.8(2) 2_656 2_656
N11 Cu6 N12 N7 -124.0(4) . 2_656
Cu5 Cu6 N12 N7 112.4(2) . 2_656
O6 Cu6 N12 C28 -54.3(4) . .
O4 Cu6 N12 C28 139.9(3) 2_656 .
N11 Cu6 N12 C28 42.7(7) . .
Cu5 Cu6 N12 C28 -81.0(4) . .
N6 N1 C1 C14 0.4(4) 2_667 2_667
Cu1 N1 C1 C14 172.8(3) . 2_667
N6 N1 C1 C2 -176.8(3) 2_667 .
Cu1 N1 C1 C2 -4.4(5) . .
N1 C1 C2 F3 37.4(5) . .
C14 C1 C2 F3 -139.3(4) 2_667 .
N1 C1 C2 F1 -83.8(4) . .
C14 C1 C2 F1 99.5(4) 2_667 .
N1 C1 C2 F2 157.6(3) . .
C14 C1 C2 F2 -19.1(5) 2_667 .
N3 N2 C3 C4 0.5(4) . .
Cu1 N2 C3 C4 169.8(3) . .
N3 N2 C3 C6 177.7(3) . .
Cu1 N2 C3 C6 -12.9(6) . .
N2 C3 C4 C5 -0.3(4) . .
C6 C3 C4 C5 -177.3(4) . .
N2 N3 C5 C4 0.3(4) . .
Cu2 N3 C5 C4 -175.5(3) . .
N2 N3 C5 C7 -177.8(3) . .
Cu2 N3 C5 C7 6.4(6) . .
C3 C4 C5 N3 0.0(4) . .
C3 C4 C5 C7 178.0(4) . .
N2 C3 C6 F4 50.7(5) . .
C4 C3 C6 F4 -132.5(4) . .
N2 C3 C6 F5 171.7(3) . .
C4 C3 C6 F5 -11.4(6) . .
N2 C3 C6 F6 -70.4(4) . .
C4 C3 C6 F6 106.5(4) . .
N3 C5 C7 F9 -159.0(3) . .
C4 C5 C7 F9 23.2(5) . .
N3 C5 C7 F7 -38.6(5) . .
C4 C5 C7 F7 143.6(4) . .
N3 C5 C7 F8 81.4(4) . .
C4 C5 C7 F8 -96.4(4) . .
N5 N4 C8 C9 0.2(4) . .
Cu2 N4 C8 C9 -169.0(3) . .
N5 N4 C8 C11 178.5(3) . .
Cu2 N4 C8 C11 9.3(6) . .
N4 C8 C9 C10 0.4(4) . .
C11 C8 C9 C10 -177.7(4) . .
N4 N5 C10 C9 1.0(4) . .
Cu3 N5 C10 C9 170.5(3) . .
N4 N5 C10 C12 -178.4(3) . .
Cu3 N5 C10 C12 -8.9(6) . .
C8 C9 C10 N5 -0.8(4) . .
C8 C9 C10 C12 178.6(4) . .
N4 C8 C11 F10 78.7(4) . .
C9 C8 C11 F10 -103.3(4) . .
N4 C8 C11 F12 -162.1(3) . .
C9 C8 C11 F12 15.8(6) . .
N4 C8 C11 F11 -41.9(5) . .
C9 C8 C11 F11 136.0(4) . .
N5 C10 C12 F15 41.0(5) . .
C9 C10 C12 F15 -138.4(4) . .
N5 C10 C12 F14 162.1(3) . .
C9 C10 C12 F14 -17.2(6) . .
N5 C10 C12 F13 -79.1(5) . .
C9 C10 C12 F13 101.5(5) . .
N1 N6 C13 C14 -0.1(4) 2_667 .
Cu3 N6 C13 C14 172.9(3) . .
N1 N6 C13 C15 -178.3(3) 2_667 .
Cu3 N6 C13 C15 -5.2(5) . .
N6 C13 C14 C1 -0.1(4) . 2_667
C15 C13 C14 C1 177.9(4) . 2_667
N6 C13 C15 F18 -78.7(4) . .
C14 C13 C15 F18 103.5(4) . .
N6 C13 C15 F17 161.5(3) . .
C14 C13 C15 F17 -16.2(6) . .
N6 C13 C15 F16 41.9(5) . .
C14 C13 C15 F16 -135.8(4) . .
N12 N7 C16 C29 0.1(4) 2_656 2_656
Cu4 N7 C16 C29 -175.3(3) . 2_656
N12 N7 C16 C17 179.1(3) 2_656 .
Cu4 N7 C16 C17 3.7(5) . .
N7 C16 C17 F21 -33.5(5) . .
C29 C16 C17 F21 145.4(4) 2_656 .
N7 C16 C17 F20 -154.4(3) . .
C29 C16 C17 F20 24.5(5) 2_656 .
N7 C16 C17 F19 87.7(4) . .
C29 C16 C17 F19 -93.5(5) 2_656 .
N9 N8 C18 C19 -0.4(4) . .
Cu4 N8 C18 C19 -169.1(3) . .
N9 N8 C18 C21 179.0(3) . .
Cu4 N8 C18 C21 10.4(6) . .
N8 C18 C19 C20 0.0(5) . .
C21 C18 C19 C20 -179.4(4) . .
N8 N9 C20 C19 -0.8(5) . .
Cu5 N9 C20 C19 177.6(3) . .
N8 N9 C20 C22 -177.4(4) . .
Cu5 N9 C20 C22 1.0(7) . .
C18 C19 C20 N9 0.5(5) . .
C18 C19 C20 C22 176.9(4) . .
N8 C18 C21 F23 -44.2(5) . .
C19 C18 C21 F23 135.2(4) . .
N8 C18 C21 F22 77.3(5) . .
C19 C18 C21 F22 -103.3(5) . .
N8 C18 C21 F24 -164.6(3) . .
C19 C18 C21 F24 14.7(6) . .
N9 C20 C22 F26 -84.1(5) . .
C19 C20 C22 F26 99.9(5) . .
N9 C20 C22 F27 154.7(4) . .
C19 C20 C22 F27 -21.4(7) . .
N9 C20 C22 F25 36.9(6) . .
C19 C20 C22 F25 -139.1(4) . .
N11 N10 C23 C24 0.1(4) . .
Cu5 N10 C23 C24 168.6(3) . .
N11 N10 C23 C26 -179.9(4) . .
Cu5 N10 C23 C26 -11.5(6) . .
N10 C23 C24 C25 -0.2(5) . .
C26 C23 C24 C25 179.8(4) . .
N10 N11 C25 C24 -0.3(4) . .
Cu6 N11 C25 C24 -176.5(3) . .
N10 N11 C25 C27 176.6(3) . .
Cu6 N11 C25 C27 0.3(6) . .
C23 C24 C25 N11 0.3(5) . .
C23 C24 C25 C27 -176.3(4) . .
N10 C23 C26 F30 161.5(4) . .
C24 C23 C26 F30 -18.5(6) . .
N10 C23 C26 F29 -79.0(5) . .
C24 C23 C26 F29 101.0(5) . .
N10 C23 C26 F28 41.8(5) . .
C24 C23 C26 F28 -138.2(4) . .
N11 C25 C27 F31 84.0(4) . .
C24 C25 C27 F31 -99.7(5) . .
N11 C25 C27 F33 -38.3(5) . .
C24 C25 C27 F33 137.9(4) . .
N11 C25 C27 F32 -156.0(3) . .
C24 C25 C27 F32 20.2(6) . .
N7 N12 C28 C29 0.4(4) 2_656 .
Cu6 N12 C28 C29 -166.8(3) . .
N7 N12 C28 C30 178.7(3) 2_656 .
Cu6 N12 C28 C30 11.5(6) . .
N12 C28 C29 C16 -0.4(4) . 2_656
C30 C28 C29 C16 -178.6(4) . 2_656
N12 C28 C30 F34 -169.2(3) . .
C29 C28 C30 F34 8.7(6) . .
N12 C28 C30 F35 -48.3(5) . .
C29 C28 C30 F35 129.7(4) . .
N12 C28 C30 F36 71.8(5) . .
C29 C28 C30 F36 -110.3(5) . .
C35 N13 C31 C32 48.3(4) . .
C39 N13 C31 C32 -71.6(4) . .
C43 N13 C31 C32 166.9(3) . .
N13 C31 C32 C33 172.5(3) . .
C31 C32 C33 C34 175.0(4) . .
C31 N13 C35 C36 57.6(4) . .
C39 N13 C35 C36 177.2(3) . .
C43 N13 C35 C36 -62.1(4) . .
N13 C35 C36 C37 -170.8(3) . .
C35 C36 C37 C38 177.5(4) . .
C31 N13 C39 C40 -171.7(3) . .
C35 N13 C39 C40 67.3(4) . .
C43 N13 C39 C40 -51.2(4) . .
N13 C39 C40 C41 -173.6(3) . .
C39 C40 C41 C42 -69.6(6) . .
C39 C40 C41 C42A -55(2) . .
C31 N13 C43 C44 60.7(4) . .
C35 N13 C43 C44 -178.6(3) . .
C39 N13 C43 C44 -59.3(4) . .
N13 C43 C44 C45A 152.1(9) . .
N13 C43 C44 C45 179.2(4) . .
C43 C44 C45 C46 172.1(5) . .
C45A C44 C45 C46 -61(2) . .
C43 C44 C45A C46A 76(2) . .
C45 C44 C45A C46A 11.2(15) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 911 234 ' '
