#------------------------------------------------------------------------------
#$Date: 2017-05-04 09:48:50 +0300 (Thu, 04 May 2017) $
#$Revision: 195981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345809.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_4345809
loop_
_publ_author_name
'Loukopoulos, Edward'
'Kallitsakis, Michael'
'Tsoureas, Nikolaos'
'Abdul-Sada, Alaa'
'Chilton, Nicholas F.'
'Lykakis, Ioannis N.'
'Kostakis, George E.'
_publ_section_title
;
 Cu(II) Coordination Polymers as Vehicles in the A(3) Coupling.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4898
_journal_page_last               4910
_journal_paper_doi               10.1021/acs.inorgchem.6b03084
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C40 H32 Cl10 Cu5 N12'
_chemical_formula_sum            'C40 H32 Cl10 Cu5 N12'
_chemical_formula_weight         1352.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2015-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                101.609(6)
_cell_angle_beta                 104.227(7)
_cell_angle_gamma                91.061(7)
_cell_formula_units_Z            1
_cell_length_a                   10.2604(8)
_cell_length_b                   10.5576(8)
_cell_length_c                   11.3368(8)
_cell_measurement_reflns_used    2765
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.5130
_cell_measurement_theta_min      4.3160
_cell_volume                     1163.05(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00  128.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -       54.7500   19.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega   90.00  123.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -64.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega   44.00   72.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega   46.00   73.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -64.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   71.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00   71.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   62.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   71.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   68.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   66.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   81.00  148.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
 12 omega   69.00  148.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  169.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -12.0000 -180.0000 130

#__ type_ start__ end____ width___ exp.time_
 14 omega   91.00  165.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000   64.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
 15 omega   77.00  126.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   68.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 17 omega  -18.00   61.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -38.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00  146.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   71.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 20 omega  -12.00   79.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -77.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 21 omega   17.00   42.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega  -24.00   12.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
 23 omega -104.00  -27.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000  -30.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1525845000
_diffrn_orient_matrix_UB_12      0.0153065000
_diffrn_orient_matrix_UB_13      -0.0402795000
_diffrn_orient_matrix_UB_21      0.0059626000
_diffrn_orient_matrix_UB_22      0.0816312000
_diffrn_orient_matrix_UB_23      0.1304197000
_diffrn_orient_matrix_UB_31      0.0282716000
_diffrn_orient_matrix_UB_32      0.1241269000
_diffrn_orient_matrix_UB_33      -0.0441513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6774
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.499
_diffrn_reflns_theta_min         4.457
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       block
_exptl_crystal_F_000             671
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3494
_reflns_number_total             4317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b03084_si_002.cif
_cod_data_source_block           el633
_cod_database_code               4345809
_chemical_oxdiff_formula         C50H50Cu2N10Cl2
_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.
;
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.035) H4(0.042) H5(0.037) H6(0.033) H7A(0.03) H7B(0.03)
 H10(0.035) H11(0.038) H12(0.038) H13(0.034) H14A(0.027) H14B(0.027) H17(0.031)
 H18(0.033) H19(0.039) H20(0.035)
 Fixed X: Cu3(1) H3(0.6262) H4(0.4358) H5(0.2211) H6(0.1875) H7A(0.7817)
 H7B(0.7878) H10(0.8189) H11(0.8948) H12(0.9312) H13(0.8656) H14A(0.8437)
 H14B(0.7009) H17(0.4342) H18(0.2527) H19(0.2706) H20(0.4686)
 Fixed Y: Cu3(0.5) H3(1.1736) H4(1.2901) H5(1.1875) H6(0.964) H7A(0.8231)
 H7B(0.9712) H10(0.8325) H11(1.0451) H12(1.1874) H13(1.1236) H14A(0.6674)
 H14B(0.6983) H17(0.4679) H18(0.5816) H19(0.7243) H20(0.7669)
 Fixed Z: Cu3(0.5) H3(0.8955) H4(0.8663) H5(0.7971) H6(0.7596) H7A(0.8982)
 H7B(0.9583) H10(0.4919) H11(0.5129) H12(0.7041) H13(0.865) H14A(0.689)
 H14B(0.709) H17(0.1791) H18(0.22) H19(0.4063) H20(0.5602)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.10168(5) 0.56534(5) 0.93073(5) 0.02272(15) Uani 1 1 d . . .
Cu2 Cu 0.24831(5) 0.64462(5) 0.75399(5) 0.02012(14) Uani 1 1 d . . .
Cu3 Cu 1.0000 0.5000 0.5000 0.02103(18) Uani 1 2 d S T P
Cl1 Cl 0.08685(9) 0.38029(9) 1.00206(9) 0.0284(2) Uani 1 1 d . . .
Cl2 Cl 0.12407(9) 0.76264(9) 0.88483(8) 0.0248(2) Uani 1 1 d . . .
Cl3 Cl 0.32099(9) 0.54216(9) 0.92152(8) 0.0247(2) Uani 1 1 d . . .
Cl4 Cl 1.10312(8) 0.70559(9) 0.58808(8) 0.02234(19) Uani 1 1 d . . .
Cl5 Cl 0.99203(9) 0.54672(9) 0.30608(8) 0.0243(2) Uani 1 1 d . . .
N1 N 0.4033(3) 0.8029(3) 0.7958(3) 0.0236(7) Uani 1 1 d . . .
N2 N 0.5324(3) 0.7842(3) 0.8244(3) 0.0219(7) Uani 1 1 d . . .
N3 N 0.6032(3) 0.9001(3) 0.8545(3) 0.0219(7) Uani 1 1 d . . .
N4 N 0.6988(3) 0.6357(3) 0.5299(3) 0.0212(6) Uani 1 1 d . . .
N5 N 0.7657(3) 0.5497(3) 0.4683(3) 0.0207(6) Uani 1 1 d . . .
N6 N 0.6843(3) 0.4962(3) 0.3600(3) 0.0207(6) Uani 1 1 d . . .
C1 C 0.3889(4) 0.9346(4) 0.8069(4) 0.0226(8) Uani 1 1 d . . .
C2 C 0.5184(4) 0.9977(4) 0.8464(4) 0.0238(8) Uani 1 1 d . . .
C3 C 0.5400(4) 1.1323(4) 0.8693(4) 0.0295(9) Uani 1 1 d . . .
H3 H 0.6262 1.1736 0.8955 0.035 Uiso 1 1 calc R . .
C4 C 0.4262(4) 1.2001(4) 0.8509(4) 0.0348(10) Uani 1 1 d . . .
H4 H 0.4358 1.2901 0.8663 0.042 Uiso 1 1 calc R . .
C5 C 0.2950(4) 1.1376(4) 0.8095(4) 0.0308(9) Uani 1 1 d . . .
H5 H 0.2211 1.1875 0.7971 0.037 Uiso 1 1 calc R . .
C6 C 0.2738(4) 1.0050(4) 0.7869(4) 0.0276(9) Uani 1 1 d . . .
H6 H 0.1875 0.9640 0.7596 0.033 Uiso 1 1 calc R . .
C7 C 0.7508(4) 0.9060(4) 0.8831(4) 0.0250(8) Uani 1 1 d . . .
H7A H 0.7817 0.8231 0.8982 0.030 Uiso 1 1 calc R . .
H7B H 0.7878 0.9712 0.9583 0.030 Uiso 1 1 calc R . .
C8 C 0.8023(4) 0.9389(4) 0.7767(4) 0.0227(8) Uani 1 1 d . . .
C9 C 0.7940(4) 0.8497(4) 0.6649(4) 0.0223(8) Uani 1 1 d . . .
C10 C 0.8280(4) 0.8909(4) 0.5673(4) 0.0295(9) Uani 1 1 d . . .
H10 H 0.8189 0.8325 0.4919 0.035 Uiso 1 1 calc R . .
C11 C 0.8753(4) 1.0178(4) 0.5801(4) 0.0316(9) Uani 1 1 d . . .
H11 H 0.8948 1.0451 0.5129 0.038 Uiso 1 1 calc R . .
C12 C 0.8936(4) 1.1038(4) 0.6931(4) 0.0320(9) Uani 1 1 d . . .
H12 H 0.9312 1.1874 0.7041 0.038 Uiso 1 1 calc R . .
C13 C 0.8555(4) 1.0647(4) 0.7898(4) 0.0281(9) Uani 1 1 d . . .
H13 H 0.8656 1.1236 0.8650 0.034 Uiso 1 1 calc R . .
C14 C 0.7613(4) 0.7065(4) 0.6568(3) 0.0227(8) Uani 1 1 d . . .
H14A H 0.8437 0.6674 0.6890 0.027 Uiso 1 1 calc R . .
H14B H 0.7009 0.6983 0.7090 0.027 Uiso 1 1 calc R . .
C15 C 0.5711(4) 0.6383(4) 0.4601(4) 0.0230(8) Uani 1 1 d . . .
C16 C 0.5611(4) 0.5482(4) 0.3501(3) 0.0212(8) Uani 1 1 d . . .
C17 C 0.4413(4) 0.5254(4) 0.2546(4) 0.0262(8) Uani 1 1 d . . .
H17 H 0.4342 0.4679 0.1791 0.031 Uiso 1 1 calc R . .
C18 C 0.3346(4) 0.5939(4) 0.2799(4) 0.0278(9) Uani 1 1 d . . .
H18 H 0.2527 0.5816 0.2200 0.033 Uiso 1 1 calc R . .
C19 C 0.3461(4) 0.6818(4) 0.3936(4) 0.0325(10) Uani 1 1 d . . .
H19 H 0.2706 0.7243 0.4063 0.039 Uiso 1 1 calc R . .
C20 C 0.4619(4) 0.7077(4) 0.4857(4) 0.0293(9) Uani 1 1 d . . .
H20 H 0.4686 0.7669 0.5602 0.035 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Cl1 Cu1 Cu2 137.32(3) 2_567 .
Cl1 Cu1 Cu2 133.53(3) . .
Cl1 Cu1 Cl1 86.26(4) . 2_567
Cl1 Cu1 Cl3 163.21(5) 2_567 .
Cl1 Cu1 Cl3 93.52(4) . .
Cl1 Cu1 Cl5 95.01(4) . 2_666
Cl1 Cu1 Cl5 104.41(4) 2_567 2_666
Cl2 Cu1 Cu2 50.98(3) . .
Cl2 Cu1 Cl1 91.35(4) . 2_567
Cl2 Cu1 Cl1 172.89(4) . .
Cl2 Cu1 Cl3 86.83(4) . .
Cl2 Cu1 Cl5 92.07(4) . 2_666
Cl3 Cu1 Cu2 50.18(3) . .
Cl3 Cu1 Cl5 92.33(4) . 2_666
Cl5 Cu1 Cu2 63.98(3) 2_666 .
Cl2 Cu2 Cu1 47.97(3) . .
Cl3 Cu2 Cu1 48.73(3) . .
Cl3 Cu2 Cl2 83.33(4) . .
Cl4 Cu2 Cu1 112.05(3) 1_455 .
Cl4 Cu2 Cl2 87.97(4) 1_455 .
Cl4 Cu2 Cl3 158.64(4) 1_455 .
N1 Cu2 Cu1 127.16(9) . .
N1 Cu2 Cl2 93.19(9) . .
N1 Cu2 Cl3 102.17(9) . .
N1 Cu2 Cl4 97.74(9) . 1_455
N6 Cu2 Cu1 118.00(9) 2_666 .
N6 Cu2 Cl2 163.87(9) 2_666 .
N6 Cu2 Cl3 91.15(9) 2_666 .
N6 Cu2 Cl4 91.90(9) 2_666 1_455
N6 Cu2 N1 102.80(12) 2_666 .
Cl4 Cu3 Cl4 180.0 2_766 .
Cl4 Cu3 Cl5 92.50(3) 2_766 .
Cl4 Cu3 Cl5 87.50(3) . .
Cl4 Cu3 Cl5 92.50(3) . 2_766
Cl4 Cu3 Cl5 87.50(3) 2_766 2_766
Cl4 Cu3 N5 99.67(8) 2_766 2_766
Cl4 Cu3 N5 80.33(8) . 2_766
Cl4 Cu3 N5 80.33(8) 2_766 .
Cl4 Cu3 N5 99.67(8) . .
Cl5 Cu3 Cl5 180.0 . 2_766
Cl5 Cu3 N5 87.67(7) . .
Cl5 Cu3 N5 92.33(7) 2_766 .
Cl5 Cu3 N5 92.33(7) . 2_766
Cl5 Cu3 N5 87.67(7) 2_766 2_766
N5 Cu3 N5 180.0 2_766 .
Cu1 Cl1 Cu1 93.74(4) . 2_567
Cu1 Cl2 Cu2 81.05(4) . .
Cu1 Cl3 Cu2 81.09(3) . .
Cu2 Cl4 Cu3 94.98(4) 1_655 .
Cu3 Cl5 Cu1 138.14(4) . 2_666
N2 N1 Cu2 122.1(2) . .
N2 N1 C1 108.6(3) . .
C1 N1 Cu2 129.1(3) . .
N1 N2 N3 108.7(3) . .
N2 N3 C2 110.5(3) . .
N2 N3 C7 119.8(3) . .
C2 N3 C7 129.6(3) . .
N5 N4 C14 121.0(3) . .
N5 N4 C15 110.2(3) . .
C15 N4 C14 128.7(3) . .
N4 N5 Cu3 134.4(2) . .
N6 N5 Cu3 116.6(2) . .
N6 N5 N4 108.3(3) . .
N5 N6 Cu2 118.5(2) . 2_666
N5 N6 C16 109.3(3) . .
C16 N6 Cu2 132.1(3) . 2_666
N1 C1 C2 107.6(3) . .
N1 C1 C6 131.4(4) . .
C2 C1 C6 121.0(4) . .
N3 C2 C1 104.6(3) . .
N3 C2 C3 133.0(4) . .
C3 C2 C1 122.4(4) . .
C2 C3 H3 122.0 . .
C4 C3 C2 115.9(4) . .
C4 C3 H3 122.0 . .
C3 C4 H4 118.9 . .
C3 C4 C5 122.2(4) . .
C5 C4 H4 118.9 . .
C4 C5 H5 119.1 . .
C6 C5 C4 121.8(4) . .
C6 C5 H5 119.1 . .
C1 C6 H6 121.7 . .
C5 C6 C1 116.7(4) . .
C5 C6 H6 121.7 . .
N3 C7 H7A 109.3 . .
N3 C7 H7B 109.3 . .
N3 C7 C8 111.5(3) . .
H7A C7 H7B 108.0 . .
C8 C7 H7A 109.3 . .
C8 C7 H7B 109.3 . .
C9 C8 C7 123.0(4) . .
C13 C8 C7 118.3(4) . .
C13 C8 C9 118.6(4) . .
C8 C9 C14 119.6(3) . .
C10 C9 C8 119.6(4) . .
C10 C9 C14 120.6(4) . .
C9 C10 H10 119.6 . .
C11 C10 C9 120.9(4) . .
C11 C10 H10 119.6 . .
C10 C11 H11 120.1 . .
C12 C11 C10 119.8(4) . .
C12 C11 H11 120.1 . .
C11 C12 H12 120.2 . .
C11 C12 C13 119.6(4) . .
C13 C12 H12 120.2 . .
C8 C13 H13 119.4 . .
C12 C13 C8 121.2(4) . .
C12 C13 H13 119.4 . .
N4 C14 C9 113.1(3) . .
N4 C14 H14A 109.0 . .
N4 C14 H14B 109.0 . .
C9 C14 H14A 109.0 . .
C9 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
N4 C15 C16 105.6(3) . .
N4 C15 C20 131.5(4) . .
C16 C15 C20 122.8(4) . .
N6 C16 C15 106.6(3) . .
N6 C16 C17 132.1(4) . .
C15 C16 C17 121.3(3) . .
C16 C17 H17 122.2 . .
C18 C17 C16 115.7(4) . .
C18 C17 H17 122.2 . .
C17 C18 H18 119.0 . .
C17 C18 C19 122.0(4) . .
C19 C18 H18 119.0 . .
C18 C19 H19 118.4 . .
C20 C19 C18 123.3(4) . .
C20 C19 H19 118.4 . .
C15 C20 H20 122.5 . .
C19 C20 C15 114.9(4) . .
C19 C20 H20 122.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu2 3.0148(8) .
Cu1 Cl1 2.2894(10) 2_567
Cu1 Cl1 2.2758(11) .
Cu1 Cl2 2.2671(11) .
Cu1 Cl3 2.2935(10) .
Cu1 Cl5 2.6348(11) 2_666
Cu2 Cl2 2.3711(10) .
Cu2 Cl3 2.3440(10) .
Cu2 Cl4 2.3058(10) 1_455
Cu2 N1 2.182(3) .
Cu2 N6 2.015(3) 2_666
Cu3 Cl4 2.3133(9) .
Cu3 Cl4 2.3132(9) 2_766
Cu3 Cl5 2.3308(9) .
Cu3 Cl5 2.3309(9) 2_766
Cu3 N5 2.425(3) 2_766
Cu3 N5 2.425(3) .
Cl1 Cu1 2.2893(10) 2_567
Cl4 Cu2 2.3058(10) 1_655
Cl5 Cu1 2.6348(11) 2_666
N1 N2 1.313(4) .
N1 C1 1.384(5) .
N2 N3 1.349(4) .
N3 C2 1.364(5) .
N3 C7 1.467(5) .
N4 N5 1.337(4) .
N4 C14 1.461(5) .
N4 C15 1.358(5) .
N5 N6 1.313(4) .
N6 Cu2 2.015(3) 2_666
N6 C16 1.376(5) .
C1 C2 1.402(5) .
C1 C6 1.402(5) .
C2 C3 1.395(6) .
C3 H3 0.9300 .
C3 C4 1.375(6) .
C4 H4 0.9300 .
C4 C5 1.414(6) .
C5 H5 0.9300 .
C5 C6 1.375(6) .
C6 H6 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.526(5) .
C8 C9 1.401(5) .
C8 C13 1.392(6) .
C9 C10 1.383(5) .
C9 C14 1.522(5) .
C10 H10 0.9300 .
C10 C11 1.384(6) .
C11 H11 0.9300 .
C11 C12 1.381(6) .
C12 H12 0.9300 .
C12 C13 1.382(6) .
C13 H13 0.9300 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.389(5) .
C15 C20 1.408(5) .
C16 C17 1.404(5) .
C17 H17 0.9300 .
C17 C18 1.380(6) .
C18 H18 0.9300 .
C18 C19 1.406(6) .
C19 H19 0.9300 .
C19 C20 1.356(6) .
C20 H20 0.9300 .
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
Cu2 N1 N2 N3 -175.4(2) . .
Cu2 N1 C1 C2 174.4(2) . .
Cu2 N1 C1 C6 -5.1(6) . .
Cu2 N6 C16 C15 177.0(3) 2_666 .
Cu2 N6 C16 C17 -3.4(6) 2_666 .
Cu3 N5 N6 Cu2 11.2(3) . 2_666
Cu3 N5 N6 C16 -171.3(2) . .
N1 N2 N3 C2 0.5(4) . .
N1 N2 N3 C7 -176.3(3) . .
N1 C1 C2 N3 1.1(4) . .
N1 C1 C2 C3 -178.6(4) . .
N1 C1 C6 C5 178.5(4) . .
N2 N1 C1 C2 -0.8(4) . .
N2 N1 C1 C6 179.7(4) . .
N2 N3 C2 C1 -1.0(4) . .
N2 N3 C2 C3 178.7(4) . .
N2 N3 C7 C8 105.7(4) . .
N3 C2 C3 C4 -179.6(4) . .
N3 C7 C8 C9 -74.6(4) . .
N3 C7 C8 C13 103.0(4) . .
N4 N5 N6 Cu2 -177.4(2) . 2_666
N4 N5 N6 C16 0.1(4) . .
N4 C15 C16 N6 0.0(4) . .
N4 C15 C16 C17 -179.7(4) . .
N4 C15 C20 C19 -177.7(4) . .
N5 N4 C14 C9 109.6(4) . .
N5 N4 C15 C16 0.1(4) . .
N5 N4 C15 C20 177.1(4) . .
N5 N6 C16 C15 0.0(4) . .
N5 N6 C16 C17 179.6(4) . .
N6 C16 C17 C18 177.8(4) . .
C1 N1 N2 N3 0.2(4) . .
C1 C2 C3 C4 0.0(6) . .
C2 N3 C7 C8 -70.4(5) . .
C2 C1 C6 C5 -0.9(6) . .
C2 C3 C4 C5 -0.9(7) . .
C3 C4 C5 C6 1.0(7) . .
C4 C5 C6 C1 0.0(6) . .
C6 C1 C2 N3 -179.4(3) . .
C6 C1 C2 C3 0.9(6) . .
C7 N3 C2 C1 175.4(3) . .
C7 N3 C2 C3 -4.9(7) . .
C7 C8 C9 C10 172.3(3) . .
C7 C8 C9 C14 -13.7(5) . .
C7 C8 C13 C12 -174.6(3) . .
C8 C9 C10 C11 2.7(6) . .
C8 C9 C14 N4 154.6(3) . .
C9 C8 C13 C12 3.1(6) . .
C9 C10 C11 C12 2.3(6) . .
C10 C9 C14 N4 -31.5(5) . .
C10 C11 C12 C13 -4.5(6) . .
C11 C12 C13 C8 1.8(6) . .
C13 C8 C9 C10 -5.3(5) . .
C13 C8 C9 C14 168.7(3) . .
C14 N4 N5 Cu3 -13.9(5) . .
C14 N4 N5 N6 176.9(3) . .
C14 N4 C15 C16 -176.6(3) . .
C14 N4 C15 C20 0.4(7) . .
C14 C9 C10 C11 -171.2(4) . .
C15 N4 N5 Cu3 169.1(3) . .
C15 N4 N5 N6 -0.1(4) . .
C15 N4 C14 C9 -74.1(5) . .
C15 C16 C17 C18 -2.6(6) . .
C16 C15 C20 C19 -1.1(6) . .
C16 C17 C18 C19 0.7(6) . .
C17 C18 C19 C20 1.1(7) . .
C18 C19 C20 C15 -0.8(6) . .
C20 C15 C16 N6 -177.4(4) . .
C20 C15 C16 C17 3.0(6) . .
