#------------------------------------------------------------------------------
#$Date: 2017-05-04 09:48:50 +0300 (Thu, 04 May 2017) $
#$Revision: 195981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345808.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_4345808
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         '2(C20 H16 Cl2 Cu N6)'
_chemical_formula_sum            'C40 H32 Cl4 Cu2 N12'
_chemical_formula_weight         949.65
_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             2016-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_cell_angle_alpha                97.491(5)
_cell_angle_beta                 104.148(6)
_cell_angle_gamma                96.127(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5604(6)
_cell_length_b                   13.9067(7)
_cell_length_c                   14.9267(10)
_cell_measurement_reflns_used    3811
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.2210
_cell_measurement_theta_min      5.4080
_cell_volume                     1888.0(2)
_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, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   39.00   77.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -58.00  -33.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega -100.00   -5.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  105.0000 -125.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega -118.00  -92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00  123.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   38.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00  123.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega   -8.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -77.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   69.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   62.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   41.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   45.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega   45.00  136.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
 20 omega  123.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   91.00  117.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   64.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega  133.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   64.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 24 omega   41.00  147.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -60.0000 106

#__ type_ start__ end____ width___ exp.time_
 25 omega   41.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000    0.0000 -150.0000 135
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0776676000
_diffrn_orient_matrix_UB_12      -0.0032279000
_diffrn_orient_matrix_UB_13      -0.1039729000
_diffrn_orient_matrix_UB_21      0.1220776000
_diffrn_orient_matrix_UB_22      0.0775810000
_diffrn_orient_matrix_UB_23      -0.0079981000
_diffrn_orient_matrix_UB_31      0.0852454000
_diffrn_orient_matrix_UB_32      -0.0819739000
_diffrn_orient_matrix_UB_33      -0.0275865000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10662
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        66.995
_diffrn_reflns_theta_max         66.995
_diffrn_reflns_theta_min         4.821
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30584
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0665
_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)+(0.0890P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4540
_reflns_number_total             6539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b03084_si_002.cif
_cod_data_source_block           el415c
_cod_database_code               4345808
_chemical_oxdiff_formula         C60H60O20Co2
_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 98.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C34(H34A,H34B), C27(H27A,H27B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C5(H5), C39(H39), C17(H17), C2(H2), C25(H25), C36(H36), C12(H12),
 C31(H31), C32(H32), C20(H20), C9(H9), C4(H4), C23(H23), C11(H11), C3(H3),
 C18(H18), C19(H19), C30(H30), C29(H29), C38(H38), C24(H24), C37(H37), C10(H10)
;
_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
Cu1 Cu -0.00259(8) 1.01315(5) 0.38978(5) 0.0222(2) Uani 1 1 d .
Cu2 Cu 0.49275(8) 0.48949(5) 0.88716(5) 0.0216(2) Uani 1 1 d .
Cl4 Cl 0.35182(13) 0.40076(8) 0.96231(8) 0.0236(3) Uani 1 1 d .
Cl2 Cl 0.14816(13) 1.09780(8) 0.52924(8) 0.0232(3) Uani 1 1 d .
Cl1 Cl -0.07122(17) 0.98501(11) 0.23212(9) 0.0383(4) Uani 1 1 d .
Cl3 Cl 0.56803(18) 0.52479(11) 0.76192(10) 0.0418(4) Uani 1 1 d .
N9 N 0.8353(4) 0.3315(3) 0.9177(3) 0.0211(9) Uani 1 1 d .
N3 N 0.3318(4) 0.8479(3) 0.4068(3) 0.0200(9) Uani 1 1 d .
N4 N 0.3509(4) 0.8355(3) 0.6278(3) 0.0196(9) Uani 1 1 d .
N2 N 0.2766(5) 0.9318(3) 0.4165(3) 0.0238(9) Uani 1 1 d .
N10 N 0.8560(4) 0.3569(3) 1.1420(3) 0.0216(9) Uani 1 1 d .
N8 N 0.7739(4) 0.4127(3) 0.9290(3) 0.0229(9) Uani 1 1 d .
N1 N 0.1338(5) 0.9126(3) 0.3867(3) 0.0227(9) Uani 1 1 d .
N6 N 0.1432(5) 0.8882(3) 0.6103(3) 0.0249(9) Uani 1 1 d .
N5 N 0.2840(5) 0.9152(3) 0.6222(3) 0.0240(9) Uani 1 1 d .
N12 N 0.6515(4) 0.4137(3) 1.1302(3) 0.0229(9) Uani 1 1 d .
N11 N 0.7924(5) 0.4388(3) 1.1413(3) 0.0244(9) Uani 1 1 d .
N7 N 0.6317(5) 0.3886(3) 0.8994(3) 0.0221(9) Uani 1 1 d .
C21 C 0.6001(6) 0.2879(4) 0.8672(4) 0.0223(11) Uani 1 1 d .
C26 C 0.7316(6) 0.2517(3) 0.8774(4) 0.0229(11) Uani 1 1 d .
C6 C 0.2222(6) 0.7710(4) 0.3674(4) 0.0249(11) Uani 1 1 d .
C35 C 0.7559(5) 0.2768(4) 1.1327(4) 0.0234(11) Uani 1 1 d .
C15 C 0.2541(5) 0.7538(4) 0.6218(4) 0.0231(11) Uani 1 1 d .
C7 C 0.4912(5) 0.8510(4) 0.4316(4) 0.0240(11) Uani 1 1 d .
H7A H 0.5370 0.9138 0.4728 0.029 Uiso 1 1 calc R
H7B H 0.5251 0.8488 0.3739 0.029 Uiso 1 1 calc R
C1 C 0.0951(6) 0.8131(4) 0.3547(4) 0.0240(11) Uani 1 1 d .
C16 C 0.1185(6) 0.7876(4) 0.6089(4) 0.0229(11) Uani 1 1 d .
C34 C 1.0162(5) 0.3674(4) 1.1540(4) 0.0247(11) Uani 1 1 d .
H34A H 1.0663 0.3764 1.2216 0.030 Uiso 1 1 calc R
H34B H 1.0474 0.4266 1.1295 0.030 Uiso 1 1 calc R
C22 C 0.4656(6) 0.2282(4) 0.8290(4) 0.0279(12) Uani 1 1 d .
H22 H 0.3760 0.2536 0.8228 0.033 Uiso 1 1 calc R
C40 C 0.6225(6) 0.3127(4) 1.1243(4) 0.0247(11) Uani 1 1 d .
C8 C 0.5409(5) 0.7677(4) 0.4806(4) 0.0236(11) Uani 1 1 d .
C27 C 0.9960(5) 0.3401(4) 0.9451(4) 0.0270(12) Uani 1 1 d .
H27A H 1.0373 0.4072 0.9786 0.032 Uiso 1 1 calc R
H27B H 1.0313 0.3296 0.8880 0.032 Uiso 1 1 calc R
C5 C 0.2200(6) 0.6696(4) 0.3396(4) 0.0315(13) Uani 1 1 d .
H5 H 0.3064 0.6402 0.3469 0.038 Uiso 1 1 calc R
C39 C 0.4939(6) 0.2507(4) 1.1132(4) 0.0289(12) Uani 1 1 d .
H39 H 0.4038 0.2753 1.1082 0.035 Uiso 1 1 calc R
C17 C -0.0103(6) 0.7252(4) 0.5967(4) 0.0309(12) Uani 1 1 d .
H17 H -0.1019 0.7485 0.5869 0.037 Uiso 1 1 calc R
C2 C -0.0432(6) 0.7576(4) 0.3147(4) 0.0304(12) Uani 1 1 d .
H2 H -0.1300 0.7867 0.3058 0.036 Uiso 1 1 calc R
C25 C 0.7380(7) 0.1525(4) 0.8481(4) 0.0323(13) Uani 1 1 d .
H25 H 0.8276 0.1270 0.8541 0.039 Uiso 1 1 calc R
C14 C 0.5098(5) 0.8458(4) 0.6384(4) 0.0237(11) Uani 1 1 d .
H14A H 0.5602 0.8440 0.7044 0.028 Uiso 1 1 calc R
H14B H 0.5429 0.9103 0.6235 0.028 Uiso 1 1 calc R
C36 C 0.7647(6) 0.1752(4) 1.1310(4) 0.0319(13) Uani 1 1 d .
H36 H 0.8546 0.1499 1.1381 0.038 Uiso 1 1 calc R
C13 C 0.5520(5) 0.7663(3) 0.5760(4) 0.0214(10) Uani 1 1 d .
C12 C 0.6031(6) 0.6877(4) 0.6151(4) 0.0319(13) Uani 1 1 d .
H12 H 0.6154 0.6883 0.6803 0.038 Uiso 1 1 calc R
C31 C 1.1449(6) 0.1216(4) 1.1121(5) 0.0369(14) Uani 1 1 d .
H31 H 1.1749 0.0720 1.1476 0.044 Uiso 1 1 calc R
C32 C 1.1109(6) 0.2083(4) 1.1551(4) 0.0317(13) Uani 1 1 d .
H32 H 1.1225 0.2183 1.2208 0.038 Uiso 1 1 calc R
C28 C 1.0496(5) 0.2669(4) 1.0074(4) 0.0266(12) Uani 1 1 d .
C33 C 1.0608(5) 0.2801(4) 1.1043(4) 0.0249(11) Uani 1 1 d .
C20 C 0.2658(6) 0.6544(4) 0.6274(4) 0.0299(12) Uani 1 1 d .
H20 H 0.3570 0.6306 0.6385 0.036 Uiso 1 1 calc R
C9 C 0.5814(6) 0.6890(4) 0.4299(4) 0.0304(12) Uani 1 1 d .
H9 H 0.5786 0.6904 0.3660 0.036 Uiso 1 1 calc R
C4 C 0.0836(7) 0.6166(4) 0.3013(4) 0.0358(14) Uani 1 1 d .
H4 H 0.0765 0.5480 0.2820 0.043 Uiso 1 1 calc R
C23 C 0.4708(6) 0.1307(4) 0.8009(4) 0.0331(13) Uani 1 1 d .
H23 H 0.3824 0.0869 0.7751 0.040 Uiso 1 1 calc R
C11 C 0.6365(6) 0.6087(4) 0.5628(5) 0.0348(14) Uani 1 1 d .
H11 H 0.6670 0.5543 0.5907 0.042 Uiso 1 1 calc R
C3 C -0.0450(6) 0.6582(4) 0.2891(4) 0.0334(13) Uani 1 1 d .
H3 H -0.1358 0.6172 0.2627 0.040 Uiso 1 1 calc R
C18 C 0.0013(6) 0.6286(4) 0.5996(4) 0.0351(14) Uani 1 1 d .
H18 H -0.0846 0.5832 0.5905 0.042 Uiso 1 1 calc R
C19 C 0.1380(6) 0.5944(4) 0.6160(4) 0.0340(13) Uani 1 1 d .
H19 H 0.1409 0.5269 0.6192 0.041 Uiso 1 1 calc R
C30 C 1.1342(6) 0.1093(4) 1.0176(5) 0.0399(15) Uani 1 1 d .
H30 H 1.1565 0.0506 0.9875 0.048 Uiso 1 1 calc R
C29 C 1.0911(6) 0.1817(4) 0.9663(4) 0.0337(13) Uani 1 1 d .
H29 H 1.0896 0.1737 0.9018 0.040 Uiso 1 1 calc R
C38 C 0.5019(6) 0.1534(4) 1.1097(4) 0.0347(13) Uani 1 1 d .
H38 H 0.4154 0.1088 1.1010 0.042 Uiso 1 1 calc R
C24 C 0.6043(7) 0.0948(4) 0.8099(4) 0.0364(14) Uani 1 1 d .
H24 H 0.6027 0.0272 0.7885 0.044 Uiso 1 1 calc R
C37 C 0.6366(7) 0.1172(4) 1.1187(5) 0.0405(15) Uani 1 1 d .
H37 H 0.6370 0.0486 1.1159 0.049 Uiso 1 1 calc R
C10 C 0.6248(6) 0.6100(4) 0.4684(5) 0.0356(14) Uani 1 1 d .
H10 H 0.6470 0.5561 0.4309 0.043 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
Cl2 Cu1 Cl2 93.65(4) . 2_576
Cl1 Cu1 Cl2 150.67(6) . .
Cl1 Cu1 Cl2 115.67(6) . 2_576
N1 Cu1 Cl2 88.84(12) . 2_576
N1 Cu1 Cl2 90.88(13) . .
N1 Cu1 Cl1 89.15(13) . .
N1 Cu1 N6 178.44(17) . 2_576
N6 Cu1 Cl2 90.95(12) 2_576 2_576
N6 Cu1 Cl2 90.67(13) 2_576 .
N6 Cu1 Cl1 89.55(13) 2_576 .
Cl4 Cu2 Cl4 94.64(4) . 2_667
Cl3 Cu2 Cl4 110.94(6) . 2_667
Cl3 Cu2 Cl4 154.33(6) . .
N12 Cu2 Cl4 90.62(13) 2_667 2_667
N12 Cu2 Cl4 90.33(12) 2_667 .
N12 Cu2 Cl3 91.50(12) 2_667 .
N12 Cu2 N7 177.48(17) 2_667 .
N7 Cu2 Cl4 91.89(12) . 2_667
N7 Cu2 Cl4 89.36(12) . .
N7 Cu2 Cl3 87.70(12) . .
Cu2 Cl4 Cu2 85.36(4) . 2_667
Cu1 Cl2 Cu1 86.35(4) . 2_576
N8 N9 C26 111.0(4) . .
N8 N9 C27 118.5(4) . .
C26 N9 C27 130.4(4) . .
N2 N3 C6 110.4(4) . .
N2 N3 C7 118.9(4) . .
C6 N3 C7 130.6(4) . .
N5 N4 C15 111.1(4) . .
N5 N4 C14 119.1(4) . .
C15 N4 C14 129.7(4) . .
N1 N2 N3 108.7(4) . .
N11 N10 C35 110.6(4) . .
N11 N10 C34 118.0(4) . .
C35 N10 C34 131.4(4) . .
N7 N8 N9 108.3(4) . .
N2 N1 Cu1 124.7(3) . .
N2 N1 C1 108.6(4) . .
C1 N1 Cu1 126.7(3) . .
N5 N6 Cu1 121.9(3) . 2_576
N5 N6 C16 108.6(4) . .
C16 N6 Cu1 129.1(4) . 2_576
N6 N5 N4 108.5(4) . .
N11 N12 Cu2 122.9(3) . 2_667
N11 N12 C40 108.8(4) . .
C40 N12 Cu2 128.0(3) . 2_667
N12 N11 N10 108.4(4) . .
N8 N7 Cu2 122.7(3) . .
N8 N7 C21 108.6(4) . .
C21 N7 Cu2 128.1(3) . .
N7 C21 C22 130.0(5) . .
C26 C21 N7 107.4(4) . .
C26 C21 C22 122.5(5) . .
N9 C26 C21 104.6(4) . .
N9 C26 C25 133.6(5) . .
C21 C26 C25 121.8(5) . .
N3 C6 C1 104.7(4) . .
N3 C6 C5 133.6(5) . .
C1 C6 C5 121.6(5) . .
N10 C35 C40 105.2(5) . .
N10 C35 C36 133.5(5) . .
C40 C35 C36 121.2(5) . .
N4 C15 C16 104.4(4) . .
N4 C15 C20 134.7(5) . .
C16 C15 C20 120.8(5) . .
N3 C7 H7A 109.0 . .
N3 C7 H7B 109.0 . .
N3 C7 C8 113.0(4) . .
H7A C7 H7B 107.8 . .
C8 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
N1 C1 C6 107.6(4) . .
N1 C1 C2 130.1(5) . .
C6 C1 C2 122.2(5) . .
N6 C16 C15 107.3(4) . .
C17 C16 N6 130.4(5) . .
C17 C16 C15 122.3(5) . .
N10 C34 H34A 109.2 . .
N10 C34 H34B 109.2 . .
N10 C34 C33 112.1(4) . .
H34A C34 H34B 107.9 . .
C33 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
C21 C22 H22 121.9 . .
C23 C22 C21 116.1(5) . .
C23 C22 H22 121.9 . .
N12 C40 C35 106.9(5) . .
C39 C40 N12 131.6(5) . .
C39 C40 C35 121.5(5) . .
C13 C8 C7 123.3(5) . .
C9 C8 C7 118.8(5) . .
C9 C8 C13 117.9(5) . .
N9 C27 H27A 109.2 . .
N9 C27 H27B 109.1 . .
N9 C27 C28 112.3(4) . .
H27A C27 H27B 107.9 . .
C28 C27 H27A 109.1 . .
C28 C27 H27B 109.1 . .
C6 C5 H5 122.4 . .
C4 C5 C6 115.2(5) . .
C4 C5 H5 122.4 . .
C40 C39 H39 121.4 . .
C38 C39 C40 117.3(5) . .
C38 C39 H39 121.4 . .
C16 C17 H17 121.7 . .
C18 C17 C16 116.6(5) . .
C18 C17 H17 121.7 . .
C1 C2 H2 122.1 . .
C3 C2 C1 115.9(5) . .
C3 C2 H2 122.1 . .
C26 C25 H25 122.5 . .
C24 C25 C26 114.9(5) . .
C24 C25 H25 122.5 . .
N4 C14 H14A 109.1 . .
N4 C14 H14B 109.1 . .
N4 C14 C13 112.5(4) . .
H14A C14 H14B 107.8 . .
C13 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
C35 C36 H36 122.3 . .
C37 C36 C35 115.4(5) . .
C37 C36 H36 122.3 . .
C8 C13 C14 123.3(5) . .
C12 C13 C8 118.9(5) . .
C12 C13 C14 117.8(5) . .
C13 C12 H12 118.9 . .
C11 C12 C13 122.2(6) . .
C11 C12 H12 118.9 . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
C30 C31 C32 119.0(6) . .
C31 C32 H32 119.1 . .
C33 C32 C31 121.7(6) . .
C33 C32 H32 119.1 . .
C33 C28 C27 123.5(5) . .
C29 C28 C27 118.0(5) . .
C29 C28 C33 118.5(5) . .
C32 C33 C34 118.6(5) . .
C32 C33 C28 118.9(5) . .
C28 C33 C34 122.4(5) . .
C15 C20 H20 122.1 . .
C19 C20 C15 115.9(5) . .
C19 C20 H20 122.1 . .
C8 C9 H9 118.7 . .
C10 C9 C8 122.5(5) . .
C10 C9 H9 118.7 . .
C5 C4 H4 118.2 . .
C5 C4 C3 123.5(5) . .
C3 C4 H4 118.2 . .
C22 C23 H23 119.5 . .
C22 C23 C24 121.1(5) . .
C24 C23 H23 119.5 . .
C12 C11 H11 120.6 . .
C12 C11 C10 118.8(5) . .
C10 C11 H11 120.6 . .
C2 C3 C4 121.5(5) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C17 C18 H18 119.2 . .
C17 C18 C19 121.6(5) . .
C19 C18 H18 119.2 . .
C20 C19 C18 122.8(5) . .
C20 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
C31 C30 H30 119.8 . .
C31 C30 C29 120.4(6) . .
C29 C30 H30 119.8 . .
C28 C29 H29 119.4 . .
C30 C29 C28 121.3(6) . .
C30 C29 H29 119.4 . .
C39 C38 H38 119.4 . .
C39 C38 C37 121.3(5) . .
C37 C38 H38 119.4 . .
C25 C24 C23 123.5(5) . .
C25 C24 H24 118.2 . .
C23 C24 H24 118.2 . .
C36 C37 C38 123.3(5) . .
C36 C37 H37 118.3 . .
C38 C37 H37 118.3 . .
C9 C10 C11 119.6(5) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl2 2.5746(14) 2_576
Cu1 Cl2 2.3083(14) .
Cu1 Cl1 2.2521(16) .
Cu1 N1 2.015(4) .
Cu1 N6 2.021(4) 2_576
Cu2 Cl4 2.5642(14) 2_667
Cu2 Cl4 2.3110(14) .
Cu2 Cl3 2.2529(15) .
Cu2 N12 2.023(4) 2_667
Cu2 N7 2.028(4) .
Cl4 Cu2 2.5642(14) 2_667
Cl2 Cu1 2.5747(14) 2_576
N9 N8 1.337(6) .
N9 C26 1.370(6) .
N9 C27 1.477(6) .
N3 N2 1.337(6) .
N3 C6 1.371(6) .
N3 C7 1.473(6) .
N4 N5 1.339(6) .
N4 C15 1.365(6) .
N4 C14 1.477(6) .
N2 N1 1.314(6) .
N10 N11 1.347(6) .
N10 C35 1.358(6) .
N10 C34 1.487(6) .
N8 N7 1.314(6) .
N1 C1 1.383(6) .
N6 Cu1 2.021(4) 2_576
N6 N5 1.320(6) .
N6 C16 1.390(6) .
N12 Cu2 2.023(4) 2_667
N12 N11 1.319(6) .
N12 C40 1.389(6) .
N7 C21 1.395(6) .
C21 C26 1.385(7) .
C21 C22 1.399(7) .
C26 C25 1.404(7) .
C6 C1 1.387(7) .
C6 C5 1.414(7) .
C35 C40 1.402(7) .
C35 C36 1.422(7) .
C15 C16 1.404(7) .
C15 C20 1.411(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.506(7) .
C1 C2 1.405(7) .
C16 C17 1.387(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C33 1.495(7) .
C22 H22 0.9500 .
C22 C23 1.377(7) .
C40 C39 1.386(7) .
C8 C13 1.404(7) .
C8 C9 1.393(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.513(7) .
C5 H5 0.9500 .
C5 C4 1.375(8) .
C39 H39 0.9500 .
C39 C38 1.359(7) .
C17 H17 0.9500 .
C17 C18 1.366(7) .
C2 H2 0.9500 .
C2 C3 1.383(8) .
C25 H25 0.9500 .
C25 C24 1.382(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C13 1.504(7) .
C36 H36 0.9500 .
C36 C37 1.351(8) .
C13 C12 1.384(7) .
C12 H12 0.9500 .
C12 C11 1.375(8) .
C31 H31 0.9500 .
C31 C32 1.399(8) .
C31 C30 1.375(9) .
C32 H32 0.9500 .
C32 C33 1.387(7) .
C28 C33 1.410(7) .
C28 C29 1.403(7) .
C20 H20 0.9500 .
C20 C19 1.364(8) .
C9 H9 0.9500 .
C9 C10 1.361(8) .
C4 H4 0.9500 .
C4 C3 1.396(8) .
C23 H23 0.9500 .
C23 C24 1.402(8) .
C11 H11 0.9500 .
C11 C10 1.388(9) .
C3 H3 0.9500 .
C18 H18 0.9500 .
C18 C19 1.414(8) .
C19 H19 0.9500 .
C30 H30 0.9500 .
C30 C29 1.381(8) .
C29 H29 0.9500 .
C38 H38 0.9500 .
C38 C37 1.415(8) .
C24 H24 0.9500 .
C37 H37 0.9500 .
C10 H10 0.9500 .
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
Cu1 N1 C1 C6 -178.5(3) .
Cu1 N1 C1 C2 2.1(8) .
Cu1 N6 N5 N4 174.3(3) 2_576
Cu1 N6 C16 C15 -172.6(3) 2_576
Cu1 N6 C16 C17 8.0(8) 2_576
Cu2 N12 N11 N10 -174.2(3) 2_667
Cu2 N12 C40 C35 174.5(3) 2_667
Cu2 N12 C40 C39 -6.0(8) 2_667
Cu2 N7 C21 C26 170.1(3) .
Cu2 N7 C21 C22 -8.8(8) .
N9 N8 N7 Cu2 -172.0(3) .
N9 N8 N7 C21 -0.4(5) .
N9 C26 C25 C24 180.0(6) .
N9 C27 C28 C33 -80.1(6) .
N9 C27 C28 C29 100.3(6) .
N3 N2 N1 Cu1 178.0(3) .
N3 N2 N1 C1 -1.4(5) .
N3 C6 C1 N1 0.0(6) .
N3 C6 C1 C2 179.5(5) .
N3 C6 C5 C4 -179.4(6) .
N3 C7 C8 C13 -79.1(6) .
N3 C7 C8 C9 102.5(5) .
N4 C15 C16 N6 -1.5(5) .
N4 C15 C16 C17 178.0(5) .
N4 C15 C20 C19 -179.1(6) .
N4 C14 C13 C8 80.5(6) .
N4 C14 C13 C12 -98.9(5) .
N2 N3 C6 C1 -0.9(5) .
N2 N3 C6 C5 177.5(6) .
N2 N3 C7 C8 140.5(4) .
N2 N1 C1 C6 0.8(6) .
N2 N1 C1 C2 -178.6(5) .
N10 C35 C40 N12 -0.6(6) .
N10 C35 C40 C39 179.8(5) .
N10 C35 C36 C37 -179.0(6) .
N10 C34 C33 C32 -97.3(6) .
N10 C34 C33 C28 80.8(6) .
N8 N9 C26 C21 -2.1(6) .
N8 N9 C26 C25 177.3(6) .
N8 N9 C27 C28 129.9(5) .
N8 N7 C21 C26 -0.9(6) .
N8 N7 C21 C22 -179.8(5) .
N1 C1 C2 C3 179.6(5) .
N6 C16 C17 C18 -179.4(5) .
N5 N4 C15 C16 1.8(6) .
N5 N4 C15 C20 -176.8(6) .
N5 N4 C14 C13 -135.9(5) .
N5 N6 C16 C15 0.7(6) .
N5 N6 C16 C17 -178.8(6) .
N12 C40 C39 C38 179.8(5) .
N11 N10 C35 C40 1.0(6) .
N11 N10 C35 C36 -178.5(6) .
N11 N10 C34 C33 -148.8(4) .
N11 N12 C40 C35 0.1(5) .
N11 N12 C40 C39 179.6(6) .
N7 C21 C26 N9 1.8(6) .
N7 C21 C26 C25 -177.7(5) .
N7 C21 C22 C23 178.1(5) .
C21 C26 C25 C24 -0.6(8) .
C21 C22 C23 C24 -0.6(8) .
C26 N9 N8 N7 1.6(5) .
C26 N9 C27 C28 -52.9(7) .
C26 C21 C22 C23 -0.6(8) .
C26 C25 C24 C23 -0.5(9) .
C6 N3 N2 N1 1.4(5) .
C6 N3 C7 C8 -44.6(7) .
C6 C1 C2 C3 0.3(8) .
C6 C5 C4 C3 0.6(9) .
C35 N10 N11 N12 -1.0(6) .
C35 N10 C34 C33 32.6(8) .
C35 C40 C39 C38 -0.7(8) .
C35 C36 C37 C38 -1.2(10) .
C15 N4 N5 N6 -1.5(6) .
C15 N4 C14 C13 43.6(7) .
C15 C16 C17 C18 1.2(8) .
C15 C20 C19 C18 -0.1(9) .
C7 N3 N2 N1 177.3(4) .
C7 N3 C6 C1 -176.1(5) .
C7 N3 C6 C5 2.3(9) .
C7 C8 C13 C14 2.6(7) .
C7 C8 C13 C12 -178.0(5) .
C7 C8 C9 C10 -178.7(5) .
C1 C6 C5 C4 -1.3(8) .
C1 C2 C3 C4 -1.0(8) .
C16 N6 N5 N4 0.5(5) .
C16 C15 C20 C19 2.4(8) .
C16 C17 C18 C19 1.2(9) .
C34 N10 N11 N12 -179.9(4) .
C34 N10 C35 C40 179.7(5) .
C34 N10 C35 C36 0.2(10) .
C22 C21 C26 N9 -179.2(5) .
C22 C21 C26 C25 1.2(8) .
C22 C23 C24 C25 1.2(9) .
C40 N12 N11 N10 0.5(5) .
C40 C35 C36 C37 1.5(9) .
C40 C39 C38 C37 1.1(9) .
C8 C13 C12 C11 -3.2(8) .
C8 C9 C10 C11 -3.1(8) .
C27 N9 N8 N7 179.3(4) .
C27 N9 C26 C21 -179.4(5) .
C27 N9 C26 C25 0.0(10) .
C27 C28 C33 C34 1.8(8) .
C27 C28 C33 C32 179.8(5) .
C27 C28 C29 C30 -176.7(5) .
C5 C6 C1 N1 -178.6(5) .
C5 C6 C1 C2 0.9(8) .
C5 C4 C3 C2 0.6(10) .
C39 C38 C37 C36 -0.1(10) .
C17 C18 C19 C20 -1.8(10) .
C14 N4 N5 N6 178.2(4) .
C14 N4 C15 C16 -177.8(5) .
C14 N4 C15 C20 3.6(10) .
C14 C13 C12 C11 176.2(5) .
C36 C35 C40 N12 179.0(5) .
C36 C35 C40 C39 -0.6(8) .
C13 C8 C9 C10 2.8(8) .
C13 C12 C11 C10 3.0(8) .
C12 C11 C10 C9 0.2(8) .
C31 C32 C33 C34 175.5(5) .
C31 C32 C33 C28 -2.6(8) .
C31 C30 C29 C28 -3.6(9) .
C32 C31 C30 C29 0.3(9) .
C33 C28 C29 C30 3.7(8) .
C20 C15 C16 N6 177.4(5) .
C20 C15 C16 C17 -3.1(8) .
C9 C8 C13 C14 -179.0(5) .
C9 C8 C13 C12 0.4(7) .
C30 C31 C32 C33 2.8(8) .
C29 C28 C33 C34 -178.7(5) .
C29 C28 C33 C32 -0.6(7) .
